6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C57H46N2 — CID 145044743

About 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 145044743) has the molecular formula C57H46N2 and a molecular weight of 759.01 g/mol. Its IUPAC name is 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 145044743
• Molecular Formula: C57H46N2
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.37
• IUPAC Name: 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccccc5C(C)C)ccc4C)ccc4ccc1c2c43
• InChI: InChI=1S/C57H46N2/c1-38(2)48-22-14-15-23-49(48)45-27-25-40(4)55(37-45)59(47-20-12-7-13-21-47)53-35-31-43-28-32-50-52(34-30-42-29-33-51(53)57(43)56(42)50)58(46-18-10-6-11-19-46)54-36-44(26-24-39(54)3)41-16-8-5-9-17-41/h5-38H,1-4H3
• InChIKey: TVFKXZCVIVCGRC-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	16.60
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 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 145044743) is 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(-c2ccccc2)cc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccccc5C(C)C)ccc4C)ccc4ccc1c2c43.

What is the InChIKey of 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is TVFKXZCVIVCGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N2/c1-38(2)48-22-14-15-23-49(48)45-27-25-40(4)55(37-45)59(47-20-12-7-13-21-47)53-35-31-43-28-32-50-52(34-30-42-29-33-51(53)57(43)56(42)50)58(46-18-10-6-11-19-46)54-36-44(26-24-39(54)3)41-16-8-5-9-17-41/h5-38H,1-4H3.

What are the key properties of 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 759.01 g/mol, XLogP of 16.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 145044743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).