1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine

C72H60N2 — CID 58322186

About 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine (PubChem CID 58322186) has the molecular formula C72H60N2 and a molecular weight of 953.29 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322186
• Molecular Formula: C72H60N2
• Molecular Weight: 953.29 g/mol
• Exact Mass: 952.48
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccccc1-c1cc(-c2ccccc2C)cc(N(c2c(C)cccc2C)c2ccc3ccc4c(N(c5cc(-c6ccccc6C)cc(-c6ccccc6C)c5)c5c(C)cccc5C)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C72H60N2/c1-45-19-9-13-27-61(45)55-39-56(62-28-14-10-20-46(62)2)42-59(41-55)73(71-49(5)23-17-24-50(71)6)67-37-33-53-32-36-66-68(38-34-54-31-35-65(67)69(53)70(54)66)74(72-51(7)25-18-26-52(72)8)60-43-57(63-29-15-11-21-47(63)3)40-58(44-60)64-30-16-12-22-48(64)4/h9-44H,1-8H3
• InChIKey: SDMQNXFSMGDZGQ-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.29
LogP ≤ 5	20.66
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[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine (CID 58322186) is 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine is Cc1ccccc1-c1cc(-c2ccccc2C)cc(N(c2c(C)cccc2C)c2ccc3ccc4c(N(c5cc(-c6ccccc6C)cc(-c6ccccc6C)c5)c5c(C)cccc5C)ccc5ccc2c3c54)c1.

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

The InChIKey is SDMQNXFSMGDZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2/c1-45-19-9-13-27-61(45)55-39-56(62-28-14-10-20-46(62)2)42-59(41-55)73(71-49(5)23-17-24-50(71)6)67-37-33-53-32-36-66-68(38-34-54-31-35-65(67)69(53)70(54)66)74(72-51(7)25-18-26-52(72)8)60-43-57(63-29-15-11-21-47(63)3)40-58(44-60)64-30-16-12-22-48(64)4/h9-44H,1-8H3.

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

1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine has a molecular weight of 953.29 g/mol, XLogP of 20.66, 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[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).