N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine

C48H32BN — CID 140727703

About N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine

N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine (PubChem CID 140727703) has the molecular formula C48H32BN and a molecular weight of 638.63 g/mol. Its IUPAC name is N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine
• PubChem CID: 140727703
• Molecular Formula: C48H32BN
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.29
• IUPAC Name: N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc3ccccc3c2)c2ccc3ccc4c(B(c5ccccc5)c5cccc6ccccc56)ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C48H32BN/c1-3-16-38(17-4-1)49(44-21-11-15-34-13-9-10-20-41(34)44)45-30-25-35-24-29-43-46(31-26-36-23-28-42(45)47(35)48(36)43)50(39-18-5-2-6-19-39)40-27-22-33-12-7-8-14-37(33)32-40/h1-32H/i2D,5D,6D,18D,19D
• InChIKey: SLNYZMCMNVHUDG-GTHNAFMHSA-N
• XLogP: 10.88
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	10.88
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 N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine?

The IUPAC name of N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine (CID 140727703) is N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine.

What is the SMILES notation for N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine?

The canonical SMILES for N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine is [2H]c1c([2H])c([2H])c(N(c2ccc3ccccc3c2)c2ccc3ccc4c(B(c5ccccc5)c5cccc6ccccc56)ccc5ccc2c3c54)c([2H])c1[2H].

What is the InChIKey of N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine?

The InChIKey is SLNYZMCMNVHUDG-GTHNAFMHSA-N. The full InChI is InChI=1S/C48H32BN/c1-3-16-38(17-4-1)49(44-21-11-15-34-13-9-10-20-41(34)44)45-30-25-35-24-29-43-46(31-26-36-23-28-42(45)47(35)48(36)43)50(39-18-5-2-6-19-39)40-27-22-33-12-7-8-14-37(33)32-40/h1-32H/i2D,5D,6D,18D,19D.

What are the key properties of N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine?

N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine has a molecular weight of 638.63 g/mol, XLogP of 10.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-6-[naphthalen-1-yl(phenyl)boranyl]-N-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-amine is sourced from PubChem (CID 140727703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).