1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C74H64N2 — CID 129062739

About 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062739) has the molecular formula C74H64N2 and a molecular weight of 981.34 g/mol. Its IUPAC name is 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062739
• Molecular Formula: C74H64N2
• Molecular Weight: 981.34 g/mol
• Exact Mass: 980.51
• IUPAC Name: 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2C)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5)c5cc(-c6ccccc6)cc(-c6ccccc6)c5C)cc(C(C)C)c5ccc2c3c54)cc1
• InChI: InChI=1S/C74H64N2/c1-47(2)65-45-71(75(59-33-29-49(5)30-34-59)69-43-57(53-21-13-9-14-22-53)41-67(51(69)7)55-25-17-11-18-26-55)63-40-38-62-66(48(3)4)46-72(64-39-37-61(65)73(63)74(62)64)76(60-35-31-50(6)32-36-60)70-44-58(54-23-15-10-16-24-54)42-68(52(70)8)56-27-19-12-20-28-56/h9-48H,1-8H3
• InChIKey: MYICJTOZWOUDKY-UHFFFAOYSA-N
• XLogP: 21.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.34
LogP ≤ 5	21.67
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-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062739) is 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2C)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5)c5cc(-c6ccccc6)cc(-c6ccccc6)c5C)cc(C(C)C)c5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is MYICJTOZWOUDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H64N2/c1-47(2)65-45-71(75(59-33-29-49(5)30-34-59)69-43-57(53-21-13-9-14-22-53)41-67(51(69)7)55-25-17-11-18-26-55)63-40-38-62-66(48(3)4)46-72(64-39-37-61(65)73(63)74(62)64)76(60-35-31-50(6)32-36-60)70-44-58(54-23-15-10-16-24-54)42-68(52(70)8)56-27-19-12-20-28-56/h9-48H,1-8H3.

What are the key properties of 1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 981.34 g/mol, XLogP of 21.67, 12 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-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).