1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine

C56H44N2 — CID 129062966

About 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine

1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine (PubChem CID 129062966) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine.

Molecular Properties

• Compound Name: 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine
• PubChem CID: 129062966
• Molecular Formula: C56H44N2
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.35
• IUPAC Name: 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine
• SMILES: Cc1ccccc1-c1ccc(C)c(N(c2ccccc2)c2ccc3ccc4ccc(N(c5ccccc5)c5cc(-c6ccccc6C)ccc5C)c5ccc2c3c45)c1
• InChI: InChI=1S/C56H44N2/c1-37-15-11-13-21-47(37)43-25-23-39(3)53(35-43)57(45-17-7-5-8-18-45)51-33-29-41-27-28-42-30-34-52(50-32-31-49(51)55(41)56(42)50)58(46-19-9-6-10-20-46)54-36-44(26-24-40(54)4)48-22-14-12-16-38(48)2/h5-36H,1-4H3
• InChIKey: YYORSRQJXHJYCN-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine?

The IUPAC name of 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine (CID 129062966) is 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine.

What is the SMILES notation for 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine?

The canonical SMILES for 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine is Cc1ccccc1-c1ccc(C)c(N(c2ccccc2)c2ccc3ccc4ccc(N(c5ccccc5)c5cc(-c6ccccc6C)ccc5C)c5ccc2c3c45)c1.

What is the InChIKey of 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine?

The InChIKey is YYORSRQJXHJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-37-15-11-13-21-47(37)43-25-23-39(3)53(35-43)57(45-17-7-5-8-18-45)51-33-29-41-27-28-42-30-34-52(50-32-31-49(51)55(41)56(42)50)58(46-19-9-6-10-20-46)54-36-44(26-24-40(54)4)48-22-14-12-16-38(48)2/h5-36H,1-4H3.

What are the key properties of 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine?

1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine has a molecular weight of 744.98 g/mol, XLogP of 16.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine is sourced from PubChem (CID 129062966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).