2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole

C40H28N4S — CID 170133420

About 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole

2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole (PubChem CID 170133420) has the molecular formula C40H28N4S and a molecular weight of 596.76 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole
• PubChem CID: 170133420
• Molecular Formula: C40H28N4S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.20
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole
• SMILES: C=C/C=C\c1c(C)c2cc3c(cc2n1-c1ccccc1)sc1c(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cccc13
• InChI: InChI=1S/C40H28N4S/c1-3-4-23-34-26(2)32-24-33-30-21-14-22-31(37(30)45-36(33)25-35(32)44(34)29-19-12-7-13-20-29)40-42-38(27-15-8-5-9-16-27)41-39(43-40)28-17-10-6-11-18-28/h3-25H,1H2,2H3/b23-4-
• InChIKey: CAXNEAQQYBYOCZ-WVHIBCRRSA-N
• XLogP: 10.69
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole (CID 170133420) is 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole is C=C/C=C\c1c(C)c2cc3c(cc2n1-c1ccccc1)sc1c(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cccc13.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole?

The InChIKey is CAXNEAQQYBYOCZ-WVHIBCRRSA-N. The full InChI is InChI=1S/C40H28N4S/c1-3-4-23-34-26(2)32-24-33-30-21-14-22-31(37(30)45-36(33)25-35(32)44(34)29-19-12-7-13-20-29)40-42-38(27-15-8-5-9-16-27)41-39(43-40)28-17-10-6-11-18-28/h3-25H,1H2,2H3/b23-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole?

2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole has a molecular weight of 596.76 g/mol, XLogP of 10.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-phenyl-[1]benzothiolo[3,2-f]indole is sourced from PubChem (CID 170133420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).