[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide

C35H40BrP — CID 158600411

IUPAC[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C35H40P.BrH/c1-29(25-26-34-30(2)18-16-27-35(34,3)4)17-14-15-28-36(31-19-8-5-9-20-31,32-21-10-6-11-22-32)33-23-12-7-13-24-33;/h5-15,17,19-26H,16,18,27-28H2,1-4H3;1H/q+1;/p-1
InChIKeyHVOHOSUOPPKAPI-UHFFFAOYSA-M
MW571.58 g/mol
LogP5.57
Rot. Bonds8

About [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide

[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide (PubChem CID 158600411) has the molecular formula C35H40BrP and a molecular weight of 571.58 g/mol. Its IUPAC name is [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide
PubChem CID158600411
Molecular FormulaC35H40BrP
Molecular Weight571.58 g/mol
Exact Mass570.21
IUPAC Name[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C35H40P.BrH/c1-29(25-26-34-30(2)18-16-27-35(34,3)4)17-14-15-28-36(31-19-8-5-9-20-31,32-21-10-6-11-22-32)33-23-12-7-13-24-33;/h5-15,17,19-26H,16,18,27-28H2,1-4H3;1H/q+1;/p-1
InChIKeyHVOHOSUOPPKAPI-UHFFFAOYSA-M
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.57
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
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
CID 88823726
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
CID 140698386
N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 88754118
1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohexene
CID 10944614

Frequently Asked Questions

What is the IUPAC name of [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide?
The IUPAC name of [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide (CID 158600411) is [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide.
What is the SMILES notation for [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide?
The canonical SMILES for [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide?
The InChIKey is HVOHOSUOPPKAPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H40P.BrH/c1-29(25-26-34-30(2)18-16-27-35(34,3)4)17-14-15-28-36(31-19-8-5-9-20-31,32-21-10-6-11-22-32)33-23-12-7-13-24-33;/h5-15,17,19-26H,16,18,27-28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide?
[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide has a molecular weight of 571.58 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide is sourced from PubChem (CID 158600411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).