N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline

C72H48N2 — CID 169063604

About N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline (PubChem CID 169063604) has the molecular formula C72H48N2 and a molecular weight of 941.19 g/mol. Its IUPAC name is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline.

Molecular Properties

• Compound Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline
• PubChem CID: 169063604
• Molecular Formula: C72H48N2
• Molecular Weight: 941.19 g/mol
• Exact Mass: 940.38
• IUPAC Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6ccc7ccccc7c6)cc5)c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)cc4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C72H48N2/c1-4-18-52(19-5-1)71-66-29-13-12-27-63(66)64-43-37-57(48-68(64)72(71)53-20-6-2-7-21-53)51-35-41-61(42-36-51)73(60-39-33-50(34-40-60)56-32-31-49-17-10-11-22-54(49)45-56)62-26-16-23-55(46-62)58-38-44-70-67(47-58)65-28-14-15-30-69(65)74(70)59-24-8-3-9-25-59/h1-48H
• InChIKey: PTSHOJGNGBEQHY-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.19
LogP ≤ 5	20.05
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-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline?

The IUPAC name of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline (CID 169063604) is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline.

What is the SMILES notation for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline?

The canonical SMILES for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6ccc7ccccc7c6)cc5)c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)cc4)ccc3c3ccccc23)cc1.

What is the InChIKey of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline?

The InChIKey is PTSHOJGNGBEQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N2/c1-4-18-52(19-5-1)71-66-29-13-12-27-63(66)64-43-37-57(48-68(64)72(71)53-20-6-2-7-21-53)51-35-41-61(42-36-51)73(60-39-33-50(34-40-60)56-32-31-49-17-10-11-22-54(49)45-56)62-26-16-23-55(46-62)58-38-44-70-67(47-58)65-28-14-15-30-69(65)74(70)59-24-8-3-9-25-59/h1-48H.

What are the key properties of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline?

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline has a molecular weight of 941.19 g/mol, XLogP of 20.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline is sourced from PubChem (CID 169063604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).