N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

C67H48N2 — CID 121445484

About N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine

N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 121445484) has the molecular formula C67H48N2 and a molecular weight of 881.14 g/mol. Its IUPAC name is N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 121445484
• Molecular Formula: C67H48N2
• Molecular Weight: 881.14 g/mol
• Exact Mass: 880.38
• IUPAC Name: N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5c(-c6ccccc6)n(-c6ccccc6)c6c7ccccc7c7ccccc7c56)cc4)cc3)cc21
• InChI: InChI=1S/C67H48N2/c1-67(2)61-29-17-16-26-57(61)58-43-42-54(44-62(58)67)68(52-38-34-47(35-39-52)45-18-6-3-7-19-45)53-40-36-48(37-41-53)46-30-32-49(33-31-46)63-64-59-27-14-12-24-55(59)56-25-13-15-28-60(56)66(64)69(51-22-10-5-11-23-51)65(63)50-20-8-4-9-21-50/h3-44H,1-2H3
• InChIKey: CJBABYVCTGSBRR-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.14
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine (CID 121445484) is N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5c(-c6ccccc6)n(-c6ccccc6)c6c7ccccc7c7ccccc7c56)cc4)cc3)cc21.

What is the InChIKey of N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is CJBABYVCTGSBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48N2/c1-67(2)61-29-17-16-26-57(61)58-43-42-54(44-62(58)67)68(52-38-34-47(35-39-52)45-18-6-3-7-19-45)53-40-36-48(37-41-53)46-30-32-49(33-31-46)63-64-59-27-14-12-24-55(59)56-25-13-15-28-60(56)66(64)69(51-22-10-5-11-23-51)65(63)50-20-8-4-9-21-50/h3-44H,1-2H3.

What are the key properties of N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine?

N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 881.14 g/mol, XLogP of 18.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,2-diphenylphenanthro[9,10-b]pyrrol-3-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 121445484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).