1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine

C58H42N2 — CID 118581624

About 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine

1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine (PubChem CID 118581624) has the molecular formula C58H42N2 and a molecular weight of 766.99 g/mol. Its IUPAC name is 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine.

Molecular Properties

• Compound Name: 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine
• PubChem CID: 118581624
• Molecular Formula: C58H42N2
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.33
• IUPAC Name: 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine
• SMILES: Cc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4ccc1c2c43
• InChI: InChI=1S/C58H42N2/c1-39-37-54(60(46-23-13-6-14-24-46)48-33-29-44(30-34-48)42-19-9-4-10-20-42)56-51-26-16-15-25-50(51)55-40(2)38-53(52-36-35-49(39)57(56)58(52)55)59(45-21-11-5-12-22-45)47-31-27-43(28-32-47)41-17-7-3-8-18-41/h3-38H,1-2H3
• InChIKey: JGAWQPTWVKSNFU-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine?

The IUPAC name of 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine (CID 118581624) is 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine.

What is the SMILES notation for 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine?

The canonical SMILES for 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine is Cc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c4ccc1c2c43.

What is the InChIKey of 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine?

The InChIKey is JGAWQPTWVKSNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2/c1-39-37-54(60(46-23-13-6-14-24-46)48-33-29-44(30-34-48)42-19-9-4-10-20-42)56-51-26-16-15-25-50(51)55-40(2)38-53(52-36-35-49(39)57(56)58(52)55)59(45-21-11-5-12-22-45)47-31-27-43(28-32-47)41-17-7-3-8-18-41/h3-38H,1-2H3.

What are the key properties of 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine?

1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine has a molecular weight of 766.99 g/mol, XLogP of 16.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine is sourced from PubChem (CID 118581624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).