[2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium

C37H40OP+ — CID 173460684

IUPAC[2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium
SMILESCC(C=CC=C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=CC=C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C37H40OP/c1-29(24-25-36-31(3)26-32(38)27-37(36,4)5)16-15-17-30(2)28-39(33-18-9-6-10-19-33,34-20-11-7-12-21-34)35-22-13-8-14-23-35/h6-26H,27-28H2,1-5H3/q+1
InChIKeyYUAIQHHFKMSWRC-UHFFFAOYSA-N
MW531.70 g/mol
LogP8.30
Rot. Bonds8

About [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium

[2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium (PubChem CID 173460684) has the molecular formula C37H40OP+ and a molecular weight of 531.70 g/mol. Its IUPAC name is [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium
PubChem CID173460684
Molecular FormulaC37H40OP+
Molecular Weight531.70 g/mol
Exact Mass531.28
IUPAC Name[2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium
SMILESCC(C=CC=C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=CC=C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C37H40OP/c1-29(24-25-36-31(3)26-32(38)27-37(36,4)5)16-15-17-30(2)28-39(33-18-9-6-10-19-33,34-20-11-7-12-21-34)35-22-13-8-14-23-35/h6-26H,27-28H2,1-5H3/q+1
InChIKeyYUAIQHHFKMSWRC-UHFFFAOYSA-N
XLogP8.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium?
The IUPAC name of [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium (CID 173460684) is [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium.
What is the SMILES notation for [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium?
The canonical SMILES for [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium is CC(C=CC=C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=CC=C1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium?
The InChIKey is YUAIQHHFKMSWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40OP/c1-29(24-25-36-31(3)26-32(38)27-37(36,4)5)16-15-17-30(2)28-39(33-18-9-6-10-19-33,34-20-11-7-12-21-34)35-22-13-8-14-23-35/h6-26H,27-28H2,1-5H3/q+1.
What are the key properties of [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium?
[2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium has a molecular weight of 531.70 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium is sourced from PubChem (CID 173460684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).