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

C38H28N4S3 — CID 118713191

IUPAC2-[[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
SMILESCC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=C(C#N)C#N)s3)cc21
InChIInChI=1S/C38H28N4S3/c1-38(2,3)42-31-21-34(26-14-16-29(17-15-26)41(27-10-6-4-7-11-27)28-12-8-5-9-13-28)44-36(31)37-32(42)22-35(45-37)33-19-18-30(43-33)20-25(23-39)24-40/h4-22H,1-3H3
InChIKeyBUDXRFPPVPPJJX-UHFFFAOYSA-N
MW636.87 g/mol
LogP11.97
Rot. Bonds6

About 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

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 (PubChem CID 118713191) has the molecular formula C38H28N4S3 and a molecular weight of 636.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID118713191
Molecular FormulaC38H28N4S3
Molecular Weight636.87 g/mol
Exact Mass636.15
IUPAC Name2-[[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
SMILESCC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=C(C#N)C#N)s3)cc21
InChIInChI=1S/C38H28N4S3/c1-38(2,3)42-31-21-34(26-14-16-29(17-15-26)41(27-10-6-4-7-11-27)28-12-8-5-9-13-28)44-36(31)37-32(42)22-35(45-37)33-19-18-30(43-33)20-25(23-39)24-40/h4-22H,1-3H3
InChIKeyBUDXRFPPVPPJJX-UHFFFAOYSA-N
XLogP11.97
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=C(C#N)C#N)s3)cc21.
What is the InChIKey of 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?
The InChIKey is BUDXRFPPVPPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4S3/c1-38(2,3)42-31-21-34(26-14-16-29(17-15-26)41(27-10-6-4-7-11-27)28-12-8-5-9-13-28)44-36(31)37-32(42)22-35(45-37)33-19-18-30(43-33)20-25(23-39)24-40/h4-22H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 636.87 g/mol, XLogP of 11.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118713191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).