1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

C50H48N2 — CID 146497189

About 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 146497189) has the molecular formula C50H48N2 and a molecular weight of 676.95 g/mol. Its IUPAC name is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 146497189
• Molecular Formula: C50H48N2
• Molecular Weight: 676.95 g/mol
• Exact Mass: 676.38
• IUPAC Name: 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(N(c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5ccccc5)c5cc(C)cc(C)c5)cc(C(C)C)c5ccc2c3c54)c1
• InChI: InChI=1S/C50H48N2/c1-31(2)45-29-47(51(37-15-11-9-12-16-37)39-25-33(5)23-34(6)26-39)43-22-20-42-46(32(3)4)30-48(44-21-19-41(45)49(43)50(42)44)52(38-17-13-10-14-18-38)40-27-35(7)24-36(8)28-40/h9-32H,1-8H3
• InChIKey: WYXRBVSSYGRHJP-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.95
LogP ≤ 5	15.00
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-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 146497189) is 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cc(C)cc(N(c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5ccccc5)c5cc(C)cc(C)c5)cc(C(C)C)c5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is WYXRBVSSYGRHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2/c1-31(2)45-29-47(51(37-15-11-9-12-16-37)39-25-33(5)23-34(6)26-39)43-22-20-42-46(32(3)4)30-48(44-21-19-41(45)49(43)50(42)44)52(38-17-13-10-14-18-38)40-27-35(7)24-36(8)28-40/h9-32H,1-8H3.

What are the key properties of 1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 676.95 g/mol, XLogP of 15.00, 8 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-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 146497189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).