6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine

C50H42BN — CID 140727741

About 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine

6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine (PubChem CID 140727741) has the molecular formula C50H42BN and a molecular weight of 667.71 g/mol. Its IUPAC name is 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine.

Molecular Properties

• Compound Name: 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine
• PubChem CID: 140727741
• Molecular Formula: C50H42BN
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.34
• IUPAC Name: 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine
• SMILES: Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(B(c5ccc(C)cc5C)c5c(C)cc(C)cc5C)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C50H42BN/c1-31-11-19-41(20-12-31)52(42-21-14-37-9-7-8-10-40(37)30-42)47-26-18-39-15-22-43-46(25-17-38-16-23-44(47)49(39)48(38)43)51(45-24-13-32(2)27-34(45)4)50-35(5)28-33(3)29-36(50)6/h7-30H,1-6H3
• InChIKey: JBSKNGZEPGORRI-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine?

The IUPAC name of 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine (CID 140727741) is 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine.

What is the SMILES notation for 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine?

The canonical SMILES for 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine is Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(B(c5ccc(C)cc5C)c5c(C)cc(C)cc5C)ccc5ccc2c3c54)cc1.

What is the InChIKey of 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine?

The InChIKey is JBSKNGZEPGORRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42BN/c1-31-11-19-41(20-12-31)52(42-21-14-37-9-7-8-10-40(37)30-42)47-26-18-39-15-22-43-46(25-17-38-16-23-44(47)49(39)48(38)43)51(45-24-13-32(2)27-34(45)4)50-35(5)28-33(3)29-36(50)6/h7-30H,1-6H3.

What are the key properties of 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine?

6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine has a molecular weight of 667.71 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine is sourced from PubChem (CID 140727741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).