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

C45H41N3 — CID 177073886

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

N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine (PubChem CID 177073886) has the molecular formula C45H41N3 and a molecular weight of 623.84 g/mol. Its IUPAC name is N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine.

Molecular Properties

• Compound Name: N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
• PubChem CID: 177073886
• Molecular Formula: C45H41N3
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.33
• IUPAC Name: N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
• SMILES: Cc1cc(C)c(C(c2ccc(N(c3cccc(-c4cnccn4)c3)c3ccc4ccccc4c3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C45H41N3/c1-29-22-31(3)43(32(4)23-29)45(44-33(5)24-30(2)25-34(44)6)36-15-17-39(18-16-36)48(41-19-14-35-10-7-8-11-37(35)26-41)40-13-9-12-38(27-40)42-28-46-20-21-47-42/h7-28,45H,1-6H3
• InChIKey: IKXBXOPLKSSXKC-UHFFFAOYSA-N
• XLogP: 11.80
• 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	623.84
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine?

The IUPAC name of N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine (CID 177073886) is N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine.

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

The canonical SMILES for N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine is Cc1cc(C)c(C(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)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine?

The InChIKey is IKXBXOPLKSSXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3/c1-29-22-31(3)43(32(4)23-29)45(44-33(5)24-30(2)25-34(44)6)36-15-17-39(18-16-36)48(41-19-14-35-10-7-8-11-37(35)26-41)40-13-9-12-38(27-40)42-28-46-20-21-47-42/h7-28,45H,1-6H3.

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

N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine has a molecular weight of 623.84 g/mol, XLogP of 11.80, 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)methyl]phenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine is sourced from PubChem (CID 177073886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).