[3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide

C37H40BrOP — CID 88837617

IUPAC[3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide
SMILESCC(C)=CC=CC(C)=CC(=C1C(C)=CC(=O)CC1(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C37H40OP.BrH/c1-28(2)17-16-18-29(3)25-35(36-30(4)26-31(38)27-37(36,5)6)39(32-19-10-7-11-20-32,33-21-12-8-13-22-33)34-23-14-9-15-24-34;/h7-26H,27H2,1-6H3;1H/q+1;/p-1
InChIKeyAPZJRVYJYPDIBH-UHFFFAOYSA-M
MW611.60 g/mol
LogP5.65
Rot. Bonds7

About [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide

[3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide (PubChem CID 88837617) has the molecular formula C37H40BrOP and a molecular weight of 611.60 g/mol. Its IUPAC name is [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide
PubChem CID88837617
Molecular FormulaC37H40BrOP
Molecular Weight611.60 g/mol
Exact Mass610.20
IUPAC Name[3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide
SMILESCC(C)=CC=CC(C)=CC(=C1C(C)=CC(=O)CC1(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C37H40OP.BrH/c1-28(2)17-16-18-29(3)25-35(36-30(4)26-31(38)27-37(36,5)6)39(32-19-10-7-11-20-32,33-21-12-8-13-22-33)34-23-14-9-15-24-34;/h7-26H,27H2,1-6H3;1H/q+1;/p-1
InChIKeyAPZJRVYJYPDIBH-UHFFFAOYSA-M
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 55.65
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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Related Compounds

[2,6-dimethyl-8-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium
CID 173460684
[(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
CID 21318249
[(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium
CID 21318250
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
CID 88823726
(2E,4E,6E,8E,10Z)-4,8-dimethyl-10-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)deca-2,4,6,8-tetraenal
CID 88837038
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
(2Z,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 11109886
(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione
CID 161041712
(2E,4E,6Z)-7-(3,4-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 102164773
triphenyl(prop-1-en-2-yl)phosphanium bromide
CID 57358625
7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 54056410
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535797

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide?
The IUPAC name of [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide (CID 88837617) is [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide.
What is the SMILES notation for [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide?
The canonical SMILES for [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide is CC(C)=CC=CC(C)=CC(=C1C(C)=CC(=O)CC1(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide?
The InChIKey is APZJRVYJYPDIBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H40OP.BrH/c1-28(2)17-16-18-29(3)25-35(36-30(4)26-31(38)27-37(36,5)6)39(32-19-10-7-11-20-32,33-21-12-8-13-22-33)34-23-14-9-15-24-34;/h7-26H,27H2,1-6H3;1H/q+1;/p-1.
What are the key properties of [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide?
[3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide has a molecular weight of 611.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octa-2,4,6-trienyl]-triphenylphosphanium bromide is sourced from PubChem (CID 88837617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).