1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine

C54H40N2 — CID 129062810

About 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine

1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine (PubChem CID 129062810) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
• PubChem CID: 129062810
• Molecular Formula: C54H40N2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.32
• IUPAC Name: 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
• SMILES: Cc1c(-c2ccccc2)cccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccc(-c3ccccc3)c2C)c2ccc3cccc4ccc1c2c43
• InChI: InChI=1S/C54H40N2/c1-37-45(39-18-7-3-8-19-39)28-16-30-49(37)55(43-24-11-5-12-25-43)51-36-52(48-35-33-42-23-15-22-41-32-34-47(51)54(48)53(41)42)56(44-26-13-6-14-27-44)50-31-17-29-46(38(50)2)40-20-9-4-10-21-40/h3-36H,1-2H3
• InChIKey: JWSLYUAHMCEWOP-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,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine (CID 129062810) is 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine is Cc1c(-c2ccccc2)cccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccc(-c3ccccc3)c2C)c2ccc3cccc4ccc1c2c43.

What is the InChIKey of 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?

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

What are the key properties of 1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?

1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-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,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine is sourced from PubChem (CID 129062810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).