9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine

C50H36N2 — CID 59133440

About 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine

9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine (PubChem CID 59133440) has the molecular formula C50H36N2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
• PubChem CID: 59133440
• Molecular Formula: C50H36N2
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.29
• IUPAC Name: 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3c4ccccc4c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C50H36N2/c1-5-17-37(18-6-1)39-29-33-43(34-30-39)51(41-21-9-3-10-22-41)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)52(42-23-11-4-12-24-42)44-35-31-40(32-36-44)38-19-7-2-8-20-38/h1-36H
• InChIKey: YJDDYSFBGHXXEA-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine?

The IUPAC name of 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine (CID 59133440) is 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine.

What is the SMILES notation for 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine?

The canonical SMILES for 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3c4ccccc4c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine?

The InChIKey is YJDDYSFBGHXXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2/c1-5-17-37(18-6-1)39-29-33-43(34-30-39)51(41-21-9-3-10-22-41)49-45-25-13-15-27-47(45)50(48-28-16-14-26-46(48)49)52(42-23-11-4-12-24-42)44-35-31-40(32-36-44)38-19-7-2-8-20-38/h1-36H.

What are the key properties of 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine?

9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine has a molecular weight of 664.85 g/mol, XLogP of 14.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 59133440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).