1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine

C56H44N2 — CID 129062537

About 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine (PubChem CID 129062537) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
• PubChem CID: 129062537
• Molecular Formula: C56H44N2
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.35
• IUPAC Name: 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(N(c2cc(-c3ccccc3)ccc2C)c2ccc3ccc4c(N(c5cccc(C)c5)c5cc(-c6ccccc6)ccc5C)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C56H44N2/c1-37-13-11-19-47(33-37)57(53-35-45(23-21-39(53)3)41-15-7-5-8-16-41)51-31-27-43-26-30-50-52(32-28-44-25-29-49(51)55(43)56(44)50)58(48-20-12-14-38(2)34-48)54-36-46(24-22-40(54)4)42-17-9-6-10-18-42/h5-36H,1-4H3
• InChIKey: JCNCSEDSPJUFKK-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,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine (CID 129062537) is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine is Cc1cccc(N(c2cc(-c3ccccc3)ccc2C)c2ccc3ccc4c(N(c5cccc(C)c5)c5cc(-c6ccccc6)ccc5C)ccc5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

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

What are the key properties of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-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,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).