2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole

C51H37N3 — CID 167237236

About 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole

2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole (PubChem CID 167237236) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole
• PubChem CID: 167237236
• Molecular Formula: C51H37N3
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.30
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole
• SMILES: C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)cc2)c1
• InChI: InChI=1S/C51H37N3/c1-3-4-25-49-35(2)42-22-13-14-26-50(42)54(49)41-21-15-20-40(33-41)36-27-29-37(30-28-36)43-31-32-46(45-24-12-11-23-44(43)45)48-34-47(38-16-7-5-8-17-38)52-51(53-48)39-18-9-6-10-19-39/h3-34H,1H2,2H3/b25-4-
• InChIKey: LDAYOAWPORDZPY-UJOWUYHQSA-N
• XLogP: 13.42
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole (CID 167237236) is 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole is C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)cc2)c1.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole?

The InChIKey is LDAYOAWPORDZPY-UJOWUYHQSA-N. The full InChI is InChI=1S/C51H37N3/c1-3-4-25-49-35(2)42-22-13-14-26-50(42)54(49)41-21-15-20-40(33-41)36-27-29-37(30-28-36)43-31-32-46(45-24-12-11-23-44(43)45)48-34-47(38-16-7-5-8-17-38)52-51(53-48)39-18-9-6-10-19-39/h3-34H,1H2,2H3/b25-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole?

2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole has a molecular weight of 691.88 g/mol, XLogP of 13.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole is sourced from PubChem (CID 167237236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).