2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene

C37H27N7S2 — CID 139038661

IUPAC2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene
SMILESCCCCCCc1ccc(-n2c3cc(C(C#N)=C(C#N)C#N)sc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc1.Cc1ccccc1
InChIInChI=1S/C30H19N7S2.C7H8/c1-2-3-4-5-6-19-7-9-22(10-8-19)37-25-11-27(23(17-35)20(13-31)14-32)38-29(25)30-26(37)12-28(39-30)24(18-36)21(15-33)16-34;1-7-5-3-2-4-6-7/h7-12H,2-6H2,1H3;2-6H,1H3
InChIKeyZDPXFITZSQQDPB-UHFFFAOYSA-N
MW633.81 g/mol
LogP9.67
Rot. Bonds8

About 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene

2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene (PubChem CID 139038661) has the molecular formula C37H27N7S2 and a molecular weight of 633.81 g/mol. Its IUPAC name is 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene.

Molecular Properties

Compound Name2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene
PubChem CID139038661
Molecular FormulaC37H27N7S2
Molecular Weight633.81 g/mol
Exact Mass633.18
IUPAC Name2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene
SMILESCCCCCCc1ccc(-n2c3cc(C(C#N)=C(C#N)C#N)sc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc1.Cc1ccccc1
InChIInChI=1S/C30H19N7S2.C7H8/c1-2-3-4-5-6-19-7-9-22(10-8-19)37-25-11-27(23(17-35)20(13-31)14-32)38-29(25)30-26(37)12-28(39-30)24(18-36)21(15-33)16-34;1-7-5-3-2-4-6-7/h7-12H,2-6H2,1H3;2-6H,1H3
InChIKeyZDPXFITZSQQDPB-UHFFFAOYSA-N
XLogP9.67
TPSA147.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 118713191
(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
CID 118713192
(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145982532
(E)-3-[5-[7-tert-butyl-10-[4-(dimethylamino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enamide
CID 145986011
4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline
CID 139258908
2-[5-[1-(4-Propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 22111928
11-(4-Hexylphenyl)-9,19-dithia-11-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 44224950
4-(4h-dithieno[3,2-b:2',3'-d]pyrrol-4-yl)-N,N-diphenylaniline
CID 58370974
4-(2,6-Dimethylphenyl)-5-phenylthieno[3,2-b]pyrrole
CID 89876180
2-[5-[1-(4-Methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101028646
(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile
CID 70652617
2-[[4-[10-[4-(2,2-Dicyanoethenyl)-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 89672010

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene?
The IUPAC name of 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene (CID 139038661) is 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene.
What is the SMILES notation for 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene?
The canonical SMILES for 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene is CCCCCCc1ccc(-n2c3cc(C(C#N)=C(C#N)C#N)sc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc1.Cc1ccccc1.
What is the InChIKey of 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene?
The InChIKey is ZDPXFITZSQQDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N7S2.C7H8/c1-2-3-4-5-6-19-7-9-22(10-8-19)37-25-11-27(23(17-35)20(13-31)14-32)38-29(25)30-26(37)12-28(39-30)24(18-36)21(15-33)16-34;1-7-5-3-2-4-6-7/h7-12H,2-6H2,1H3;2-6H,1H3.
What are the key properties of 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene?
2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene has a molecular weight of 633.81 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-hexylphenyl)-10-(1,2,2-tricyanoethenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile;toluene is sourced from PubChem (CID 139038661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).