[3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium

C33H38P+ — CID 85236634

IUPAC[3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium
SMILESCC(C=CC1=C(C)C(C)(C)CCC1)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38P/c1-27(22-23-29-15-14-25-33(3,4)28(29)2)24-26-34(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32/h5-13,16-24H,14-15,25-26H2,1-4H3/q+1
InChIKeySGBWSWFIZYBAAX-UHFFFAOYSA-N
MW465.64 g/mol
LogP8.01
Rot. Bonds7

About [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium

[3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium (PubChem CID 85236634) has the molecular formula C33H38P+ and a molecular weight of 465.64 g/mol. Its IUPAC name is [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium
PubChem CID85236634
Molecular FormulaC33H38P+
Molecular Weight465.64 g/mol
Exact Mass465.27
IUPAC Name[3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium
SMILESCC(C=CC1=C(C)C(C)(C)CCC1)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38P/c1-27(22-23-29-15-14-25-33(3,4)28(29)2)24-26-34(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32/h5-13,16-24H,14-15,25-26H2,1-4H3/q+1
InChIKeySGBWSWFIZYBAAX-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium chloride
CID 3016806
bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate
CID 154706675
[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide
CID 158600411
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 85385435
[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide
CID 10008224
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 10517214
[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium
CID 88803855
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
CID 140698386
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10853756
[5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
CID 174368548
[5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
CID 174368270

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium?
The IUPAC name of [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium (CID 85236634) is [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium.
What is the SMILES notation for [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium?
The canonical SMILES for [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium is CC(C=CC1=C(C)C(C)(C)CCC1)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium?
The InChIKey is SGBWSWFIZYBAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38P/c1-27(22-23-29-15-14-25-33(3,4)28(29)2)24-26-34(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32/h5-13,16-24H,14-15,25-26H2,1-4H3/q+1.
What are the key properties of [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium?
[3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium has a molecular weight of 465.64 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium is sourced from PubChem (CID 85236634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).