8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole

C53H34N2 — CID 88886611

About 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole

8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole (PubChem CID 88886611) has the molecular formula C53H34N2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole
• PubChem CID: 88886611
• Molecular Formula: C53H34N2
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.27
• IUPAC Name: 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole
• SMILES: c1ccc(-n2c3ccc(-c4cccc(-c5c6ccccc6c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc56)c4)cc3c3ncccc32)cc1
• InChI: InChI=1S/C53H34N2/c1-2-20-41(21-3-1)55-49-30-29-37(34-48(49)53-50(55)28-13-31-54-53)36-16-10-18-39(32-36)51-44-23-6-8-25-46(44)52(47-26-9-7-24-45(47)51)40-19-11-17-38(33-40)43-27-12-15-35-14-4-5-22-42(35)43/h1-34H
• InChIKey: KMFVZEWLKJTXCJ-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole?

The IUPAC name of 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole (CID 88886611) is 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole.

What is the SMILES notation for 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole?

The canonical SMILES for 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole is c1ccc(-n2c3ccc(-c4cccc(-c5c6ccccc6c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc56)c4)cc3c3ncccc32)cc1.

What is the InChIKey of 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole?

The InChIKey is KMFVZEWLKJTXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2/c1-2-20-41(21-3-1)55-49-30-29-37(34-48(49)53-50(55)28-13-31-54-53)36-16-10-18-39(32-36)51-44-23-6-8-25-46(44)52(47-26-9-7-24-45(47)51)40-19-11-17-38(33-40)43-27-12-15-35-14-4-5-22-42(35)43/h1-34H.

What are the key properties of 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole?

8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole has a molecular weight of 698.87 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole is sourced from PubChem (CID 88886611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).