bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate

C76H88O4P2S — CID 154706675

IUPACbis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C38H44P.H2O4S/c2*1-31(26-27-37-33(3)19-16-29-38(37,4)5)17-15-18-32(2)28-30-39(34-20-9-6-10-21-34,35-22-11-7-12-23-35)36-24-13-8-14-25-36;1-5(2,3)4/h2*6-15,17-18,20-28H,16,19,29-30H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*18-15+,27-26+,31-17+,32-28+;
InChIKeyQWTPKKWCCIJQKB-TWIIOSCISA-L
MW1159.55 g/mol
LogP17.69
Rot. Bonds18

About bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate

bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate (PubChem CID 154706675) has the molecular formula C76H88O4P2S and a molecular weight of 1159.55 g/mol. Its IUPAC name is bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate.

Molecular Properties

Compound Namebis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate
PubChem CID154706675
Molecular FormulaC76H88O4P2S
Molecular Weight1159.55 g/mol
Exact Mass1158.59
IUPAC Namebis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C38H44P.H2O4S/c2*1-31(26-27-37-33(3)19-16-29-38(37,4)5)17-15-18-32(2)28-30-39(34-20-9-6-10-21-34,35-22-11-7-12-23-35)36-24-13-8-14-25-36;1-5(2,3)4/h2*6-15,17-18,20-28H,16,19,29-30H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*18-15+,27-26+,31-17+,32-28+;
InChIKeyQWTPKKWCCIJQKB-TWIIOSCISA-L
XLogP17.69
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.55
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate with MolForge

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Related Compounds

[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium chloride
CID 3016806
[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide
CID 158600411
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
CID 88823726
1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene
CID 85371560
2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
CID 54106493
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate
CID 122605086
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
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-[(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
2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid
CID 130234578
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]azanium
CID 101457103

Frequently Asked Questions

What is the IUPAC name of bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate?
The IUPAC name of 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) is bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate.
What is the SMILES notation for bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate?
The canonical SMILES for bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.O=S(=O)([O-])[O-].
What is the InChIKey of bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate?
The InChIKey is QWTPKKWCCIJQKB-TWIIOSCISA-L. The full InChI is InChI=1S/2C38H44P.H2O4S/c2*1-31(26-27-37-33(3)19-16-29-38(37,4)5)17-15-18-32(2)28-30-39(34-20-9-6-10-21-34,35-22-11-7-12-23-35)36-24-13-8-14-25-36;1-5(2,3)4/h2*6-15,17-18,20-28H,16,19,29-30H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*18-15+,27-26+,31-17+,32-28+;.
What are the key properties of bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate?
bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate has a molecular weight of 1159.55 g/mol, XLogP of 17.69, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate is sourced from PubChem (CID 154706675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).