N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine

C44H40BN3 — CID 177073913

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine (PubChem CID 177073913) has the molecular formula C44H40BN3 and a molecular weight of 621.64 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine.

Molecular Properties

• Compound Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
• PubChem CID: 177073913
• Molecular Formula: C44H40BN3
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.33
• IUPAC Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
• SMILES: Cc1cc(C)c(B(c2ccc(N(c3cccc(-c4cnccn4)c3)c3ccc4ccccc4c3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C44H40BN3/c1-29-22-31(3)43(32(4)23-29)45(44-33(5)24-30(2)25-34(44)6)38-15-18-39(19-16-38)48(41-17-14-35-10-7-8-11-36(35)26-41)40-13-9-12-37(27-40)42-28-46-20-21-47-42/h7-28H,1-6H3
• InChIKey: MFOWLWTZHQTGCU-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	9.13
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]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine?

The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine (CID 177073913) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine.

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

The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine is Cc1cc(C)c(B(c2ccc(N(c3cccc(-c4cnccn4)c3)c3ccc4ccccc4c3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

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

The InChIKey is MFOWLWTZHQTGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40BN3/c1-29-22-31(3)43(32(4)23-29)45(44-33(5)24-30(2)25-34(44)6)38-15-18-39(19-16-38)48(41-17-14-35-10-7-8-11-36(35)26-41)40-13-9-12-37(27-40)42-28-46-20-21-47-42/h7-28H,1-6H3.

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

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine has a molecular weight of 621.64 g/mol, XLogP of 9.13, 7 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]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine is sourced from PubChem (CID 177073913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).