1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine

C56H39N3 — CID 162490051

About 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine

1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine (PubChem CID 162490051) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine
• PubChem CID: 162490051
• Molecular Formula: C56H39N3
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.31
• IUPAC Name: 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine
• SMILES: c1ccc(-c2cccc3ccc4c(N(c5ccccc5)c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc(N(c5ccccc5)c5ccccc5)cc4c23)cc1
• InChI: InChI=1S/C56H39N3/c1-6-19-40(20-7-1)48-31-18-21-41-33-35-51-52(56(41)48)37-47(57(42-22-8-2-9-23-42)43-24-10-3-11-25-43)39-54(51)58(44-26-12-4-13-27-44)46-34-36-50-49-30-16-17-32-53(49)59(55(50)38-46)45-28-14-5-15-29-45/h1-39H
• InChIKey: JOCYOCJEGUINRE-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine?

The IUPAC name of 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine (CID 162490051) is 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine.

What is the SMILES notation for 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine?

The canonical SMILES for 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine is c1ccc(-c2cccc3ccc4c(N(c5ccccc5)c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc(N(c5ccccc5)c5ccccc5)cc4c23)cc1.

What is the InChIKey of 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine?

The InChIKey is JOCYOCJEGUINRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-6-19-40(20-7-1)48-31-18-21-41-33-35-51-52(56(41)48)37-47(57(42-22-8-2-9-23-42)43-24-10-3-11-25-43)39-54(51)58(44-26-12-4-13-27-44)46-34-36-50-49-30-16-17-32-53(49)59(55(50)38-46)45-28-14-5-15-29-45/h1-39H.

What are the key properties of 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine?

1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine has a molecular weight of 753.95 g/mol, XLogP of 15.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,3-N,5-tetraphenyl-1-N-(9-phenylcarbazol-2-yl)phenanthrene-1,3-diamine is sourced from PubChem (CID 162490051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).