3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline

C72H48N2 — CID 169063013

About 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline

3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline (PubChem CID 169063013) has the molecular formula C72H48N2 and a molecular weight of 941.19 g/mol. Its IUPAC name is 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
• PubChem CID: 169063013
• Molecular Formula: C72H48N2
• Molecular Weight: 941.19 g/mol
• Exact Mass: 940.38
• IUPAC Name: 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)c4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C72H48N2/c1-4-21-51(22-5-1)70-66-35-13-12-33-63(66)64-45-42-54(48-68(64)71(70)52-23-6-2-7-24-52)53-26-16-30-58(46-53)73(57-43-40-50(41-44-57)61-36-18-25-49-20-10-11-32-60(49)61)59-31-17-27-55(47-59)62-37-19-38-67-65-34-14-15-39-69(65)74(72(62)67)56-28-8-3-9-29-56/h1-48H
• InChIKey: VUNVHDABTRLEAB-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 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline?

The IUPAC name of 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline (CID 169063013) is 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline.

What is the SMILES notation for 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline?

The canonical SMILES for 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline is c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)c4)ccc3c3ccccc23)cc1.

What is the InChIKey of 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline?

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

What are the key properties of 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline?

3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]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 3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline is sourced from PubChem (CID 169063013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).