3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one

C43H48OSi2 — CID 15400127

About 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one

3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one (PubChem CID 15400127) has the molecular formula C43H48OSi2 and a molecular weight of 637.03 g/mol. Its IUPAC name is 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

• Compound Name: 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
• PubChem CID: 15400127
• Molecular Formula: C43H48OSi2
• Molecular Weight: 637.03 g/mol
• Exact Mass: 636.32
• IUPAC Name: 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
• SMILES: C=CC[Si](C1=C(CCCC)C(CCCC)=C([Si](CC=C)(c2ccccc2)c2ccccc2)C1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H48OSi2/c1-5-9-31-39-40(32-10-6-2)43(46(34-8-4,37-27-19-13-20-28-37)38-29-21-14-22-30-38)41(44)42(39)45(33-7-3,35-23-15-11-16-24-35)36-25-17-12-18-26-36/h7-8,11-30H,3-6,9-10,31-34H2,1-2H3
• InChIKey: UUHFQRBBDJLGTL-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.03
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

The IUPAC name of 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one (CID 15400127) is 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one.

What is the SMILES notation for 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

The canonical SMILES for 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one is C=CC[Si](C1=C(CCCC)C(CCCC)=C([Si](CC=C)(c2ccccc2)c2ccccc2)C1=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

The InChIKey is UUHFQRBBDJLGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48OSi2/c1-5-9-31-39-40(32-10-6-2)43(46(34-8-4,37-27-19-13-20-28-37)38-29-21-14-22-30-38)41(44)42(39)45(33-7-3,35-23-15-11-16-24-35)36-25-17-12-18-26-36/h7-8,11-30H,3-6,9-10,31-34H2,1-2H3.

What are the key properties of 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one?

3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one has a molecular weight of 637.03 g/mol, XLogP of 8.52, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 15400127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).