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

C44H36N2 — CID 59260496

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

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59260496) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59260496
• Molecular Formula: C44H36N2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.29
• IUPAC Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(C)cc(C)c5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C44H36N2/c1-29-23-30(2)26-37(25-29)45(35-11-7-5-8-12-35)41-21-17-33-16-20-40-42(22-18-34-15-19-39(41)43(33)44(34)40)46(36-13-9-6-10-14-36)38-27-31(3)24-32(4)28-38/h5-28H,1-4H3
• InChIKey: MITLNNQJQNBIFR-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	12.76
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-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59260496) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1cc(C)cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(C)cc(C)c5)ccc5ccc2c3c54)c1.

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

The InChIKey is MITLNNQJQNBIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2/c1-29-23-30(2)26-37(25-29)45(35-11-7-5-8-12-35)41-21-17-33-16-20-40-42(22-18-34-15-19-39(41)43(33)44(34)40)46(36-13-9-6-10-14-36)38-27-31(3)24-32(4)28-38/h5-28H,1-4H3.

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

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 592.79 g/mol, XLogP of 12.76, 6 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-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59260496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).