benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane

C55H45BrN2 — CID 145132481

About benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane

benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane (PubChem CID 145132481) has the molecular formula C55H45BrN2 and a molecular weight of 813.88 g/mol. Its IUPAC name is benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane.

Molecular Properties

• Compound Name: benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane
• PubChem CID: 145132481
• Molecular Formula: C55H45BrN2
• Molecular Weight: 813.88 g/mol
• Exact Mass: 812.28
• IUPAC Name: benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane
• SMILES: CC.Cc1cc(-c2ccccc2)c(-c2ccccc2-c2cc(Br)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3-c3ccccc3)c2)cn1.c1ccccc1
• InChI: InChI=1S/C47H33BrN2.C6H6.C2H6/c1-32-25-43(33-15-5-2-6-16-33)45(30-49-32)41-23-13-11-21-39(41)36-26-37(28-38(48)27-36)40-22-12-14-24-42(40)46-31-50-47(35-19-9-4-10-20-35)29-44(46)34-17-7-3-8-18-34;1-2-4-6-5-3-1;1-2/h2-31H,1H3;1-6H;1-2H3
• InChIKey: MRWGHMXPFVLOLZ-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.88
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane?

The IUPAC name of benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane (CID 145132481) is benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane.

What is the SMILES notation for benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane?

The canonical SMILES for benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane is CC.Cc1cc(-c2ccccc2)c(-c2ccccc2-c2cc(Br)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3-c3ccccc3)c2)cn1.c1ccccc1.

What is the InChIKey of benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane?

The InChIKey is MRWGHMXPFVLOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33BrN2.C6H6.C2H6/c1-32-25-43(33-15-5-2-6-16-33)45(30-49-32)41-23-13-11-21-39(41)36-26-37(28-38(48)27-36)40-22-12-14-24-42(40)46-31-50-47(35-19-9-4-10-20-35)29-44(46)34-17-7-3-8-18-34;1-2-4-6-5-3-1;1-2/h2-31H,1H3;1-6H;1-2H3.

What are the key properties of benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane?

benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane has a molecular weight of 813.88 g/mol, XLogP of 15.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;5-[2-[3-bromo-5-[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methyl-4-phenylpyridine;ethane is sourced from PubChem (CID 145132481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).