1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine

C72H60N2 — CID 58322228

About 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine (PubChem CID 58322228) 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-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322228
• Molecular Formula: C72H60N2
• Molecular Weight: 953.29 g/mol
• Exact Mass: 952.48
• IUPAC Name: 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine
• SMILES: CCc1ccc(N(c2cc(-c3cccc(C)c3)cc(-c3cccc(C)c3)c2)c2ccc3ccc4c(N(c5ccc(CC)cc5)c5cc(-c6cccc(C)c6)cc(-c6cccc(C)c6)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C72H60N2/c1-7-51-21-29-63(30-22-51)73(65-43-59(55-17-9-13-47(3)37-55)41-60(44-65)56-18-10-14-48(4)38-56)69-35-27-53-26-34-68-70(36-28-54-25-33-67(69)71(53)72(54)68)74(64-31-23-52(8-2)24-32-64)66-45-61(57-19-11-15-49(5)39-57)42-62(46-66)58-20-12-16-50(6)40-58/h9-46H,7-8H2,1-6H3
• InChIKey: OJGQSGIXGYZTIW-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.29
LogP ≤ 5	20.55
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-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine (CID 58322228) is 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine is CCc1ccc(N(c2cc(-c3cccc(C)c3)cc(-c3cccc(C)c3)c2)c2ccc3ccc4c(N(c5ccc(CC)cc5)c5cc(-c6cccc(C)c6)cc(-c6cccc(C)c6)c5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine?

The InChIKey is OJGQSGIXGYZTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2/c1-7-51-21-29-63(30-22-51)73(65-43-59(55-17-9-13-47(3)37-55)41-60(44-65)56-18-10-14-48(4)38-56)69-35-27-53-26-34-68-70(36-28-54-25-33-67(69)71(53)72(54)68)74(64-31-23-52(8-2)24-32-64)66-45-61(57-19-11-15-49(5)39-57)42-62(46-66)58-20-12-16-50(6)40-58/h9-46H,7-8H2,1-6H3.

What are the key properties of 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine has a molecular weight of 953.29 g/mol, XLogP of 20.55, 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[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).