(3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium

C26H28P+ — CID 6333489

IUPAC(3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium
SMILESCC1=C(C)CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28P/c1-21-18-19-26(20-22(21)2)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-20H2,1-2H3/q+1
InChIKeyWIHHGKWZQXZHKP-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.87
Rot. Bonds4

About (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium

(3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium (PubChem CID 6333489) has the molecular formula C26H28P+ and a molecular weight of 371.48 g/mol. Its IUPAC name is (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium
PubChem CID6333489
Molecular FormulaC26H28P+
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium
SMILESCC1=C(C)CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28P/c1-21-18-19-26(20-22(21)2)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-20H2,1-2H3/q+1
InChIKeyWIHHGKWZQXZHKP-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium?
The IUPAC name of (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium (CID 6333489) is (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium.
What is the SMILES notation for (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium?
The canonical SMILES for (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium is CC1=C(C)CC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium?
The InChIKey is WIHHGKWZQXZHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28P/c1-21-18-19-26(20-22(21)2)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26H,18-20H2,1-2H3/q+1.
What are the key properties of (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium?
(3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium has a molecular weight of 371.48 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium is sourced from PubChem (CID 6333489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).