1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C54H40N2 — CID 129063016

About 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 129063016) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 129063016
• Molecular Formula: C54H40N2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.32
• IUPAC Name: 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(C)cc5-c5ccccc5)ccc5ccc2c3c54)c(-c2ccccc2)c1
• InChI: InChI=1S/C54H40N2/c1-37-23-31-51(47(35-37)39-15-7-3-8-16-39)55(43-19-11-5-12-20-43)49-33-27-41-26-30-46-50(34-28-42-25-29-45(49)53(41)54(42)46)56(44-21-13-6-14-22-44)52-32-24-38(2)36-48(52)40-17-9-4-10-18-40/h3-36H,1-2H3
• InChIKey: PNDFWVKWLYOFCQ-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	15.47
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(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 129063016) is 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(C)cc5-c5ccccc5)ccc5ccc2c3c54)c(-c2ccccc2)c1.

What is the InChIKey of 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is PNDFWVKWLYOFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-37-23-31-51(47(35-37)39-15-7-3-8-16-39)55(43-19-11-5-12-20-43)49-33-27-41-26-30-46-50(34-28-42-25-29-45(49)53(41)54(42)46)56(44-21-13-6-14-22-44)52-32-24-38(2)36-48(52)40-17-9-4-10-18-40/h3-36H,1-2H3.

What are the key properties of 1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 716.93 g/mol, XLogP of 15.47, 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(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 129063016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).