1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine

C58H48N2 — CID 129062605

About 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine (PubChem CID 129062605) has the molecular formula C58H48N2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 129062605
• Molecular Formula: C58H48N2
• Molecular Weight: 773.04 g/mol
• Exact Mass: 772.38
• IUPAC Name: 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccccc1-c1ccc(C)c(N(c2ccccc2C)c2ccc3ccc4c(N(c5ccccc5C)c5cc(-c6ccccc6C)ccc5C)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C58H48N2/c1-37-15-7-11-19-47(37)45-25-23-41(5)55(35-45)59(51-21-13-9-17-39(51)3)53-33-29-43-28-32-50-54(34-30-44-27-31-49(53)57(43)58(44)50)60(52-22-14-10-18-40(52)4)56-36-46(26-24-42(56)6)48-20-12-8-16-38(48)2/h7-36H,1-6H3
• InChIKey: KMBUCKCRIRNWON-UHFFFAOYSA-N
• XLogP: 16.71
• 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	773.04
LogP ≤ 5	16.71
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,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine (CID 129062605) is 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine is Cc1ccccc1-c1ccc(C)c(N(c2ccccc2C)c2ccc3ccc4c(N(c5ccccc5C)c5cc(-c6ccccc6C)ccc5C)ccc5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

The InChIKey is KMBUCKCRIRNWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2/c1-37-15-7-11-19-47(37)45-25-23-41(5)55(35-45)59(51-21-13-9-17-39(51)3)53-33-29-43-28-32-50-54(34-30-44-27-31-49(53)57(43)58(44)50)60(52-22-14-10-18-40(52)4)56-36-46(26-24-42(56)6)48-20-12-8-16-38(48)2/h7-36H,1-6H3.

What are the key properties of 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine has a molecular weight of 773.04 g/mol, XLogP of 16.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).