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Chemical ID: 7966422

Cc1ccc2c(c1)c(c(o2)C(=O)c3ccccc3)c4ccn5c(n4)cc(n5)c6ccccc6

Chemical ID:

7966422

Name [?]:

[5-methyl-3-(8-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-4-yl)-benzofuran-2-yl]-phenyl-methanone

SMILES [?]:

Cc1ccc2c(c1)c(c(o2)C(=O)c3ccccc3)c4ccn5c(n4)cc(n5)c6ccccc6

InChi [?]:

InChI=1/C28H19N3O2/c1-18-12-13-24-21(16-18)26(28(33-24)27(32)20-10-6-3-7-11-20)22-14-15-31-25(29-22)17-23(30-31)19-8-4-2-5-9-19/h2-17H,1H3

InChi Info:

AuxInfo=1/0/N:1,31,16,30,32,15,17,29,33,14,18,3,4,20,21,7,25,2,28,13,6,19,26,5,23,8,11,9,24,27,22,12,10/E:(4,5)(6,7)(8,9)(10,11)/rA:33nCCCCCCCCCOCOCCCCCCCCCNCNCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;d11;s11;s13;d14;s15;d16;d13s17;s8;s19;d20;s21;s22;d19s23;d23;s25;s22d26;s26;s28;d29;s30;d31;d28s32;/rC:-.1072,1.4667,-.1281;-.0718,-.0395,-.0913;-.0913,-.7593,-1.2779;-.0592,-2.1368,-1.2663;-.0066,-2.8187,-.0549;.0129,-2.083,1.1426;-.015,-.6888,1.1101;.0688,-3.0789,2.2231;.078,-4.3121,1.5924;.0332,-4.129,.2578;.1282,-5.6111,2.2695;1.1997,-6.0831,2.6021;-1.1227,-6.348,2.5484;-2.3428,-5.8651,2.0704;-3.5059,-6.558,2.3339;-3.4658,-7.7291,3.0701;-2.2603,-8.213,3.5473;-1.0889,-7.5332,3.2863;.1077,-2.8186,3.6766;.0421,-3.8969,4.5901;.0788,-3.6437,5.9173;.1787,-2.3498,6.3487;.2404,-1.3251,5.436;.2094,-1.5783,4.1234;.3358,-.1417,6.1575;.3302,-.4733,7.5136;.2368,-1.787,7.6292;.4159,.49,8.6396;.5063,1.8568,8.385;.5858,2.7481,9.4358;.5758,2.2867,10.7397;.4867,.9307,10.9981;.4005,.0311,9.9549;

Chemical Details

Atom Count

Formula:	C₁₁H₁₆N₄O₂
All Atoms:	52
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0748
Area:	652.996
Solvation:	-3.25005
Coulombic:	-31.2094

Bond Count [?]

All:	57
Single:	42
Double:	15
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	429.469
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.99
LogP (Chemaxon):	7.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value