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]thiophene-2-carbaldehyde

C35H28N2OS3 — CID 118713190

About 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]thiophene-2-carbaldehyde

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]thiophene-2-carbaldehyde (PubChem CID 118713190) has the molecular formula C35H28N2OS3 and a molecular weight of 588.82 g/mol. Its IUPAC name is 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]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 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]thiophene-2-carbaldehyde
• PubChem CID: 118713190
• Molecular Formula: C35H28N2OS3
• Molecular Weight: 588.82 g/mol
• Exact Mass: 588.14
• IUPAC Name: 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]thiophene-2-carbaldehyde
• SMILES: CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=O)s3)cc21
• InChI: InChI=1S/C35H28N2OS3/c1-35(2,3)37-28-20-31(40-33(28)34-29(37)21-32(41-34)30-19-18-27(22-38)39-30)23-14-16-26(17-15-23)36(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-22H,1-3H3
• InChIKey: VEFGLNDHHAEDDR-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 25.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]thiophene-2-carbaldehyde?

The IUPAC name of 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]thiophene-2-carbaldehyde (CID 118713190) is 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]thiophene-2-carbaldehyde.

What is the SMILES notation for 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]thiophene-2-carbaldehyde?

The canonical SMILES for 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]thiophene-2-carbaldehyde is CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=O)s3)cc21.

What is the InChIKey of 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]thiophene-2-carbaldehyde?

The InChIKey is VEFGLNDHHAEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2OS3/c1-35(2,3)37-28-20-31(40-33(28)34-29(37)21-32(41-34)30-19-18-27(22-38)39-30)23-14-16-26(17-15-23)36(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-22H,1-3H3.

What are the key properties of 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]thiophene-2-carbaldehyde?

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]thiophene-2-carbaldehyde has a molecular weight of 588.82 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]thiophene-2-carbaldehyde is sourced from PubChem (CID 118713190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).