N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine

C50H44BN3 — CID 177073890

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine (PubChem CID 177073890) has the molecular formula C50H44BN3 and a molecular weight of 697.74 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine.

Molecular Properties

• Compound Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine
• PubChem CID: 177073890
• Molecular Formula: C50H44BN3
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.36
• IUPAC Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine
• SMILES: Cc1cc(C)c(B(c2ccc(N(c3cncc(-c4ccccc4)n3)c3cc4ccccc4cc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C50H44BN3/c1-33-25-35(3)49(36(4)26-33)51(50-37(5)27-34(2)28-38(50)6)43-21-23-44(24-22-43)54(48-32-52-31-46(53-48)40-17-11-8-12-18-40)47-30-42-20-14-13-19-41(42)29-45(47)39-15-9-7-10-16-39/h7-32H,1-6H3
• InChIKey: GARZPSJQSJVTJV-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine?

The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine (CID 177073890) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine.

What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine?

The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3cncc(-c4ccccc4)n3)c3cc4ccccc4cc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine?

The InChIKey is GARZPSJQSJVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN3/c1-33-25-35(3)49(36(4)26-33)51(50-37(5)27-34(2)28-38(50)6)43-21-23-44(24-22-43)54(48-32-52-31-46(53-48)40-17-11-8-12-18-40)47-30-42-20-14-13-19-41(42)29-45(47)39-15-9-7-10-16-39/h7-32H,1-6H3.

What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine?

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine has a molecular weight of 697.74 g/mol, XLogP of 10.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine is sourced from PubChem (CID 177073890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).