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

C80H53N3O — CID 146664196

About 3-N-(4-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 146664196) has the molecular formula C80H53N3O and a molecular weight of 1072.32 g/mol. Its IUPAC name is 3-N-(4-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 146664196
• Molecular Formula: C80H53N3O
• Molecular Weight: 1072.32 g/mol
• Exact Mass: 1071.42
• IUPAC Name: 3-N-(4-dibenzofuran-4-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(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)cc2)cc1
• InChI: InChI=1S/C80H53N3O/c1-4-19-54(20-5-1)56-35-41-62(42-36-56)81(63-43-37-57(38-44-63)55-21-6-2-7-22-55)66-49-60(76-51-59-23-10-11-26-68(59)70-27-12-13-28-71(70)76)50-67(52-66)82(64-45-39-58(40-46-64)69-31-18-32-75-74-30-15-17-34-79(74)84-80(69)75)65-47-48-73-72-29-14-16-33-77(72)83(78(73)53-65)61-24-8-3-9-25-61/h1-53H
• InChIKey: IVTNYRCKAMXOCI-UHFFFAOYSA-N
• XLogP: 22.60
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.32
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-dibenzofuran-4-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-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (CID 146664196) is 3-N-(4-dibenzofuran-4-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-dibenzofuran-4-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-dibenzofuran-4-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(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)cc2)cc1.

What is the InChIKey of 3-N-(4-dibenzofuran-4-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 IVTNYRCKAMXOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H53N3O/c1-4-19-54(20-5-1)56-35-41-62(42-36-56)81(63-43-37-57(38-44-63)55-21-6-2-7-22-55)66-49-60(76-51-59-23-10-11-26-68(59)70-27-12-13-28-71(70)76)50-67(52-66)82(64-45-39-58(40-46-64)69-31-18-32-75-74-30-15-17-34-79(74)84-80(69)75)65-47-48-73-72-29-14-16-33-77(72)83(78(73)53-65)61-24-8-3-9-25-61/h1-53H.

What are the key properties of 3-N-(4-dibenzofuran-4-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-dibenzofuran-4-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 1072.32 g/mol, XLogP of 22.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-dibenzofuran-4-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 146664196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).