5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine

C68H46N4 — CID 162770398

About 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine

5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine (PubChem CID 162770398) has the molecular formula C68H46N4 and a molecular weight of 919.14 g/mol. Its IUPAC name is 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine
• PubChem CID: 162770398
• Molecular Formula: C68H46N4
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.37
• IUPAC Name: 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C68H46N4/c1-5-23-49(24-6-1)69(53-40-41-60-59-34-17-19-36-63(59)72(67(60)46-53)52-29-11-4-12-30-52)54-42-48(62-44-47-22-13-14-31-56(47)57-32-15-16-33-58(57)62)43-55(45-54)70(50-25-7-2-8-26-50)65-38-21-39-66-68(65)61-35-18-20-37-64(61)71(66)51-27-9-3-10-28-51/h1-46H
• InChIKey: PZQSOKNIPMJHIB-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	18.79
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 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine?

The IUPAC name of 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine (CID 162770398) is 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine.

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

The canonical SMILES for 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine is c1ccc(N(c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.

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

The InChIKey is PZQSOKNIPMJHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4/c1-5-23-49(24-6-1)69(53-40-41-60-59-34-17-19-36-63(59)72(67(60)46-53)52-29-11-4-12-30-52)54-42-48(62-44-47-22-13-14-31-56(47)57-32-15-16-33-58(57)62)43-55(45-54)70(50-25-7-2-8-26-50)65-38-21-39-66-68(65)61-35-18-20-37-64(61)71(66)51-27-9-3-10-28-51/h1-46H.

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

5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine has a molecular weight of 919.14 g/mol, XLogP of 18.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 162770398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).