1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C66H64N2 — CID 129062785

About 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062785) has the molecular formula C66H64N2 and a molecular weight of 885.25 g/mol. Its IUPAC name is 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 129062785
• Molecular Formula: C66H64N2
• Molecular Weight: 885.25 g/mol
• Exact Mass: 884.51
• IUPAC Name: 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccccc1N(c1cc(-c2c(C)cccc2C)ccc1C)c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cc(-c5c(C)cccc5C)ccc4C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C66H64N2/c1-39(2)55-37-61(67(57-25-15-13-19-41(57)5)59-35-49(29-27-43(59)7)63-45(9)21-17-22-46(63)10)53-34-32-52-56(40(3)4)38-62(54-33-31-51(55)65(53)66(52)54)68(58-26-16-14-20-42(58)6)60-36-50(30-28-44(60)8)64-47(11)23-18-24-48(64)12/h13-40H,1-12H3
• InChIKey: YOGGZLCVDGEBQC-UHFFFAOYSA-N
• XLogP: 19.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.25
LogP ≤ 5	19.57
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[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062785) is 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccccc1N(c1cc(-c2c(C)cccc2C)ccc1C)c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cc(-c5c(C)cccc5C)ccc4C)cc(C(C)C)c4ccc1c2c43.

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

The InChIKey is YOGGZLCVDGEBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N2/c1-39(2)55-37-61(67(57-25-15-13-19-41(57)5)59-35-49(29-27-43(59)7)63-45(9)21-17-22-46(63)10)53-34-32-52-56(40(3)4)38-62(54-33-31-51(55)65(53)66(52)54)68(58-26-16-14-20-42(58)6)60-36-50(30-28-44(60)8)64-47(11)23-18-24-48(64)12/h13-40H,1-12H3.

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

1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 885.25 g/mol, XLogP of 19.57, 10 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[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).