3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

C78H53N3 — CID 146663142

About 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 146663142) has the molecular formula C78H53N3 and a molecular weight of 1032.30 g/mol. Its IUPAC name is 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 146663142
• Molecular Formula: C78H53N3
• Molecular Weight: 1032.30 g/mol
• Exact Mass: 1031.42
• IUPAC Name: 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)cc2)cc1
• InChI: InChI=1S/C78H53N3/c1-4-19-54(20-5-1)56-35-41-63(42-36-56)79(64-43-37-57(38-44-64)55-21-6-2-7-22-55)67-49-61(76-51-60-24-11-13-29-71(60)72-30-14-15-31-73(72)76)50-68(52-67)80(65-45-39-59(40-46-65)70-33-18-25-58-23-10-12-28-69(58)70)66-47-48-75-74-32-16-17-34-77(74)81(78(75)53-66)62-26-8-3-9-27-62/h1-53H
• InChIKey: XTZJRJMTYFOYQM-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.30
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (CID 146663142) is 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)cc2)cc1.

What is the InChIKey of 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

The InChIKey is XTZJRJMTYFOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H53N3/c1-4-19-54(20-5-1)56-35-41-63(42-36-56)79(64-43-37-57(38-44-64)55-21-6-2-7-22-55)67-49-61(76-51-60-24-11-13-29-71(60)72-30-14-15-31-73(72)76)50-68(52-67)80(65-45-39-59(40-46-65)70-33-18-25-58-23-10-12-28-69(58)70)66-47-48-75-74-32-16-17-34-77(74)81(78(75)53-66)62-26-8-3-9-27-62/h1-53H.

What are the key properties of 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1032.30 g/mol, XLogP of 21.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 146663142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).