5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole

C52H36N4 — CID 167251927

About 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole

5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole (PubChem CID 167251927) has the molecular formula C52H36N4 and a molecular weight of 716.89 g/mol. Its IUPAC name is 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole.

Molecular Properties

• Compound Name: 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole
• PubChem CID: 167251927
• Molecular Formula: C52H36N4
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.29
• IUPAC Name: 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole
• SMILES: C1#Cc2c(c3ccccc3n2-c2ccc(-c3ccccc3)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3C3=CCCC=C3)c2)C=CC1
• InChI: InChI=1S/C52H36N4/c1-6-18-36(19-7-1)42-33-31-41(56-48-28-15-5-14-26-44(48)45-27-16-17-29-49(45)56)35-47(42)43-32-30-40(34-46(43)37-20-8-2-9-21-37)52-54-50(38-22-10-3-11-23-38)53-51(55-52)39-24-12-4-13-25-39/h1,3-4,6-8,10-14,16-27,29-35H,2,5,9H2
• InChIKey: BCIVVZUAQOMXOS-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole?

The IUPAC name of 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole (CID 167251927) is 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole.

What is the SMILES notation for 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole?

The canonical SMILES for 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole is C1#Cc2c(c3ccccc3n2-c2ccc(-c3ccccc3)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3C3=CCCC=C3)c2)C=CC1.

What is the InChIKey of 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole?

The InChIKey is BCIVVZUAQOMXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4/c1-6-18-36(19-7-1)42-33-31-41(56-48-28-15-5-14-26-44(48)45-27-16-17-29-49(45)56)35-47(42)43-32-30-40(34-46(43)37-20-8-2-9-21-37)52-54-50(38-22-10-3-11-23-38)53-51(55-52)39-24-12-4-13-25-39/h1,3-4,6-8,10-14,16-27,29-35H,2,5,9H2.

What are the key properties of 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole?

5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole has a molecular weight of 716.89 g/mol, XLogP of 12.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylphenyl]-6,7-didehydro-8H-cyclohepta[b]indole is sourced from PubChem (CID 167251927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).