[phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene

C21H22 — CID 123838805

IUPAC[phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene
SMILESCC(C)C1=CCC(C(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C21H22/c1-16(2)19-13-14-20(15-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,15-16,21H,14H2,1-2H3
InChIKeyVNBYFDQDXNILHM-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.73
Rot. Bonds4

About [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene

[phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene (PubChem CID 123838805) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene.

Molecular Properties

Compound Name[phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene
PubChem CID123838805
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name[phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene
SMILESCC(C)C1=CCC(C(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C21H22/c1-16(2)19-13-14-20(15-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,15-16,21H,14H2,1-2H3
InChIKeyVNBYFDQDXNILHM-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
P-Cymene
CID 7463
Cumene
CID 7406
Butylbenzene
CID 7705
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
Tert-Butylbenzene
CID 7366
M-Terphenyl
CID 7076
4-tert-Butyltoluene
CID 7390
Isobutylbenzene
CID 10870

Frequently Asked Questions

What is the IUPAC name of [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene?
The IUPAC name of [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene (CID 123838805) is [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene.
What is the SMILES notation for [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene?
The canonical SMILES for [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene is CC(C)C1=CCC(C(c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene?
The InChIKey is VNBYFDQDXNILHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-16(2)19-13-14-20(15-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,15-16,21H,14H2,1-2H3.
What are the key properties of [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene?
[phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene has a molecular weight of 274.41 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)methyl]benzene is sourced from PubChem (CID 123838805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).