1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one

C38H36OSi2 — CID 101063556

IUPAC1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one
SMILESC=CC[Si](C1=C2CCCC2=C([Si](CC=C)(c2ccccc2)c2ccccc2)C1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H36OSi2/c1-3-28-40(30-18-9-5-10-19-30,31-20-11-6-12-21-31)37-34-26-17-27-35(34)38(36(37)39)41(29-4-2,32-22-13-7-14-23-32)33-24-15-8-16-25-33/h3-16,18-25H,1-2,17,26-29H2
InChIKeyPYMWDKKQLJBHFJ-UHFFFAOYSA-N
MW564.88 g/mol
LogP6.32
Rot. Bonds10

About 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one

1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one (PubChem CID 101063556) has the molecular formula C38H36OSi2 and a molecular weight of 564.88 g/mol. Its IUPAC name is 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one.

Molecular Properties

Compound Name1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one
PubChem CID101063556
Molecular FormulaC38H36OSi2
Molecular Weight564.88 g/mol
Exact Mass564.23
IUPAC Name1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one
SMILESC=CC[Si](C1=C2CCCC2=C([Si](CC=C)(c2ccccc2)c2ccccc2)C1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H36OSi2/c1-3-28-40(30-18-9-5-10-19-30,31-20-11-6-12-21-31)37-34-26-17-27-35(34)38(36(37)39)41(29-4-2,32-22-13-7-14-23-32)33-24-15-8-16-25-33/h3-16,18-25H,1-2,17,26-29H2
InChIKeyPYMWDKKQLJBHFJ-UHFFFAOYSA-N
XLogP6.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-Bis[diphenyl(prop-2-enyl)silyl]-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 10897710
2,5-Bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
CID 11005892
3,4-Dibutyl-2,5-bis[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
CID 15400127
2,5-Bis[diphenyl(prop-2-enyl)silyl]-3,4-dimethylcyclopenta-2,4-dien-1-one
CID 15400139
2,5-Bis(triphenylsilyl)cyclopenta-2,4-dien-1-one
CID 102500774
2,3,5-Tris[diphenyl(prop-2-enyl)silyl]-4-methylcyclopenta-2,4-dien-1-one
CID 134977140
2,3,5-Tris[diphenyl(prop-2-enyl)silyl]-4-phenylcyclopenta-2,4-dien-1-one
CID 134977266
2,3,5-Tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
CID 134977397
3-Butyl-2,4,5-tris[diphenyl(prop-2-enyl)silyl]cyclopenta-2,4-dien-1-one
CID 134977398
1,5-Bis[tert-butyl(diphenyl)silyl]pentane-2,4-dione
CID 59364523
1-triphenylsilyl-4H-pentalen-2-one
CID 161949329
3,4-Dibutyl-2,5-bis[methyl(diphenyl)silyl]cyclopenta-2,4-dien-1-one
CID 15400117

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one?
The IUPAC name of 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one (CID 101063556) is 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one.
What is the SMILES notation for 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one?
The canonical SMILES for 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one is C=CC[Si](C1=C2CCCC2=C([Si](CC=C)(c2ccccc2)c2ccccc2)C1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one?
The InChIKey is PYMWDKKQLJBHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36OSi2/c1-3-28-40(30-18-9-5-10-19-30,31-20-11-6-12-21-31)37-34-26-17-27-35(34)38(36(37)39)41(29-4-2,32-22-13-7-14-23-32)33-24-15-8-16-25-33/h3-16,18-25H,1-2,17,26-29H2.
What are the key properties of 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one?
1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one has a molecular weight of 564.88 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[diphenyl(prop-2-enyl)silyl]-5,6-dihydro-4H-pentalen-2-one is sourced from PubChem (CID 101063556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).