1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C72H60N2 — CID 58322160

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

1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58322160) 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(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 58322160
• Molecular Formula: C72H60N2
• Molecular Weight: 953.29 g/mol
• Exact Mass: 952.48
• IUPAC Name: 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7cc(C)cc(C)c7)cc(-c7cc(C)cc(C)c7)c6)ccc6ccc3c4c65)c2)c1
• InChI: InChI=1S/C72H60N2/c1-45-27-46(2)32-55(31-45)59-39-60(56-33-47(3)28-48(4)34-56)42-65(41-59)73(63-15-11-9-12-16-63)69-25-21-53-20-24-68-70(26-22-54-19-23-67(69)71(53)72(54)68)74(64-17-13-10-14-18-64)66-43-61(57-35-49(5)29-50(6)36-57)40-62(44-66)58-37-51(7)30-52(8)38-58/h9-44H,1-8H3
• InChIKey: FUQOINBSWSCFIJ-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(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58322160) is 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7cc(C)cc(C)c7)cc(-c7cc(C)cc(C)c7)c6)ccc6ccc3c4c65)c2)c1.

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

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

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

1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-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(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58322160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).