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

C68H46N2 — CID 169062702

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

3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 169062702) has the molecular formula C68H46N2 and a molecular weight of 891.13 g/mol. Its IUPAC name is 3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 169062702
• Molecular Formula: C68H46N2
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.37
• IUPAC Name: 3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c3cccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C68H46N2/c1-5-20-47(21-6-1)48-38-41-55(42-39-48)69(57-31-18-27-53(45-57)58-35-19-37-65-68(58)62-34-15-16-36-64(62)70(65)54-28-11-4-12-29-54)56-30-17-26-51(44-56)52-40-43-60-59-32-13-14-33-61(59)66(49-22-7-2-8-23-49)67(63(60)46-52)50-24-9-3-10-25-50/h1-46H
• InChIKey: UQSHLAZPUNMXRY-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	18.89
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-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 169062702) is 3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline.

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

The canonical SMILES for 3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c3cccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)c3)cc2)cc1.

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

The InChIKey is UQSHLAZPUNMXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2/c1-5-20-47(21-6-1)48-38-41-55(42-39-48)69(57-31-18-27-53(45-57)58-35-19-37-65-68(58)62-34-15-16-36-64(62)70(65)54-28-11-4-12-29-54)56-30-17-26-51(44-56)52-40-43-60-59-32-13-14-33-61(59)66(49-22-7-2-8-23-49)67(63(60)46-52)50-24-9-3-10-25-50/h1-46H.

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

3-(9,10-diphenylphenanthren-2-yl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 891.13 g/mol, XLogP of 18.89, 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-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 169062702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).