3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine

C38H39BrN2 — CID 91473461

About 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine

3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine (PubChem CID 91473461) has the molecular formula C38H39BrN2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine
• PubChem CID: 91473461
• Molecular Formula: C38H39BrN2
• Molecular Weight: 603.65 g/mol
• Exact Mass: 602.23
• IUPAC Name: 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine
• SMILES: Cc1cc(C)c(C(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br
• InChI: InChI=1S/C38H39BrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)37(36-25(5)18-26(6)38(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10-20,37H,1-9H3
• InChIKey: BXFWAKFFICBQEX-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine?

The IUPAC name of 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine (CID 91473461) is 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine.

What is the SMILES notation for 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine?

The canonical SMILES for 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine is Cc1cc(C)c(C(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.

What is the InChIKey of 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine?

The InChIKey is BXFWAKFFICBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39BrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)37(36-25(5)18-26(6)38(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10-20,37H,1-9H3.

What are the key properties of 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine?

3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine has a molecular weight of 603.65 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3-bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine is sourced from PubChem (CID 91473461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).