N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine

C64H44N2 — CID 167195520

About N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine

N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine (PubChem CID 167195520) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine
• PubChem CID: 167195520
• Molecular Formula: C64H44N2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.35
• IUPAC Name: N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine
• SMILES: C1=CC2c3c(-c4cccc(N(c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)c5cc6ccccc6c6ccccc56)c4)cccc3N(c3ccccc3)C2c2ccccc21
• InChI: InChI=1S/C64H44N2/c1-2-20-50(21-3-1)66-61-30-14-29-56(63(61)60-40-37-46-16-5-9-25-57(46)64(60)66)48-19-12-22-52(41-48)65(62-42-49-17-6-8-24-55(49)58-26-10-11-27-59(58)62)51-38-35-44(36-39-51)43-31-33-47(34-32-43)54-28-13-18-45-15-4-7-23-53(45)54/h1-42,60,64H
• InChIKey: FGMUOOLYIXXUQI-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	17.62
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-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine?

The IUPAC name of N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine (CID 167195520) is N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine.

What is the SMILES notation for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine?

The canonical SMILES for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine is C1=CC2c3c(-c4cccc(N(c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)c5cc6ccccc6c6ccccc56)c4)cccc3N(c3ccccc3)C2c2ccccc21.

What is the InChIKey of N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine?

The InChIKey is FGMUOOLYIXXUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-2-20-50(21-3-1)66-61-30-14-29-56(63(61)60-40-37-46-16-5-9-25-57(46)64(60)66)48-19-12-22-52(41-48)65(62-42-49-17-6-8-24-55(49)58-26-10-11-27-59(58)62)51-38-35-44(36-39-51)43-31-33-47(34-32-43)54-28-13-18-45-15-4-7-23-53(45)54/h1-42,60,64H.

What are the key properties of N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine?

N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine has a molecular weight of 841.07 g/mol, XLogP of 17.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(11-phenyl-6a,11a-dihydrobenzo[a]carbazol-7-yl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 167195520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).