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Chemical ID: 7009300

Cc1cc(c(c(c1)C)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6ccccc6)C

Chemical ID:

7009300

Name [?]:

3-phenyl-7-[[1-phenyl-3-(2,4,6-trimethylphenyl)-pyrazol-4-yl]methylene]-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one

SMILES [?]:

Cc1cc(c(c(c1)C)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6ccccc6)C

InChi [?]:

InChI=1/C29H23N5OS/c1-18-14-19(2)25(20(3)15-18)26-22(17-33(31-26)23-12-8-5-9-13-23)16-24-28(35)34-29(36-24)30-27(32-34)21-10-6-4-7-11-21/h4-17H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,36,33,17,32,34,16,18,31,35,15,19,7,3,20,11,2,6,4,30,10,14,21,5,9,28,22,25,27,13,29,12,24,23,26/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)/rA:36nCCCCCCCCCCCNNCCCCCCCCCONCSNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s10;w20;s21;d22;s22;s24;s21s25;d25;s27;s24d28;s28;s30;d31;s32;d33;d30s34;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₃N₅OS
All Atoms:	59
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.8224
Area:	720.798
Solvation:	-3.19759
Coulombic:	-31.805

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	489.592
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.08
LogP (Chemaxon):	7.81

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value