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Chemical ID: 7967315

COc1ccc(cc1)c2c3c(n(n2)c4ccccc4)N=C(CC3)c5ccc(cc5)OC

Chemical ID:

7967315

Name [?]:

4,9-bis(4-methoxyphenyl)-7-phenyl-5,7,8-triazabicyclo[4.3.0]nona-4,8,10-triene

SMILES [?]:

COc1ccc(cc1)c2c3c(n(n2)c4ccccc4)N=C(CC3)c5ccc(cc5)OC

InChi [?]:

InChI=1/C26H23N3O2/c1-30-21-12-8-18(9-13-21)24-17-16-23-25(19-10-14-22(31-2)15-11-19)28-29(26(23)27-24)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:31,1,17,16,18,15,19,25,29,5,7,26,28,4,8,23,22,24,6,14,27,3,10,21,9,11,20,13,12,30,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCOCCCCCCCCCNNCCCCCCNCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s11;d20;s21;s10s22;s21;s24;d25;s26;d27;d24s28;s27;s30;/rC:.3426,.3234,1.3493;.0025,-.0054,.0009;-1.293,-.4153,.0114;-2.0023,-.4395,1.2045;-3.3173,-.8551,1.2183;-3.9339,-1.2511,.0329;-3.2193,-1.2259,-1.1633;-1.9063,-.8039,-1.1718;-5.3485,-1.6993,.0445;-5.8704,-2.7715,-.6723;-7.2249,-2.8595,-.3816;-7.5161,-1.8576,.4853;-6.3293,-1.1522,.7422;-8.775,-1.579,1.0303;-9.9217,-1.7839,.2738;-11.1623,-1.5085,.8145;-11.2636,-1.0292,2.1078;-10.1238,-.8242,2.8637;-8.8806,-1.1026,2.3307;-8.01,-3.8269,-.9249;-7.4468,-4.8408,-1.5211;-5.9624,-5.0596,-1.5584;-5.2002,-3.7307,-1.6234;-8.312,-5.8219,-2.192;-7.7491,-6.9279,-2.839;-8.5638,-7.8439,-3.4659;-9.943,-7.6714,-3.4573;-10.507,-6.5747,-2.8162;-9.7016,-5.6562,-2.181;-10.7419,-8.577,-4.0777;-12.0879,-8.1322,-3.8975;

Chemical Details

Atom Count

Formula:	C₁₅H₂₄N₂
All Atoms:	54
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0341
Area:	638.144
Solvation:	-4.91953
Coulombic:	-27.6651

Bond Count [?]

All:	58
Single:	46
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.48
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.11
LogP (Chemaxon):	5.55

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