1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine

C78H56N2 — CID 129062553

About 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine (PubChem CID 129062553) has the molecular formula C78H56N2 and a molecular weight of 1021.32 g/mol. Its IUPAC name is 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
• PubChem CID: 129062553
• Molecular Formula: C78H56N2
• Molecular Weight: 1021.32 g/mol
• Exact Mass: 1020.44
• IUPAC Name: 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1-c1ccccc1)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4-c4ccccc4)ccc4ccc1c2c43
• InChI: InChI=1S/C78H56N2/c1-53-33-35-63(55-21-9-3-10-22-55)49-73(53)79(75-51-65(57-25-13-5-14-26-57)39-43-67(75)59-29-17-7-18-30-59)71-47-41-61-38-46-70-72(48-42-62-37-45-69(71)77(61)78(62)70)80(74-50-64(36-34-54(74)2)56-23-11-4-12-24-56)76-52-66(58-27-15-6-16-28-58)40-44-68(76)60-31-19-8-20-32-60/h3-52H,1-2H3
• InChIKey: QFMVLTJXFIWTLB-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.32
LogP ≤ 5	22.14
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(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine (CID 129062553) is 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine is Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1-c1ccccc1)c1ccc2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4-c4ccccc4)ccc4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

The InChIKey is QFMVLTJXFIWTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56N2/c1-53-33-35-63(55-21-9-3-10-22-55)49-73(53)79(75-51-65(57-25-13-5-14-26-57)39-43-67(75)59-29-17-7-18-30-59)71-47-41-61-38-46-70-72(48-42-62-37-45-69(71)77(61)78(62)70)80(74-50-64(36-34-54(74)2)56-23-11-4-12-24-56)76-52-66(58-27-15-6-16-28-58)40-44-68(76)60-31-19-8-20-32-60/h3-52H,1-2H3.

What are the key properties of 1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 1021.32 g/mol, XLogP of 22.14, 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(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).