1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide

C78H104F4IO3P — CID 158472576

IUPAC1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CCC=C(CF)CF.C/C(=C\CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CC/C=C(\C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CF)CF.[I-]
InChIInChI=1S/C45H56OP.C30H44F2O.C3H4F2O.HI/c1-34(22-18-31-45(7)32-30-43-38(5)36(3)37(4)39(6)44(43)46-45)20-17-21-35(2)23-19-33-47(40-24-11-8-12-25-40,41-26-13-9-14-27-41)42-28-15-10-16-29-42;1-21(13-9-15-27(19-31)20-32)11-8-12-22(2)14-10-17-30(7)18-16-28-25(5)23(3)24(4)26(6)29(28)33-30;4-1-3(6)2-5;/h8-16,21-22,24-29H,17-20,23,30-33H2,1-7H3;11,14-15H,8-10,12-13,16-20H2,1-7H3;1-2H2;1H/q+1;;;/p-1/b34-22+,35-21+;21-11+,22-14+;;/t45-;30-;;/m11../s1
InChIKeyCMRHZBIXOOWGDU-NXZHRKBDSA-M
MW1323.56 g/mol
LogP17.83
Rot. Bonds26

About 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide

1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide (PubChem CID 158472576) has the molecular formula C78H104F4IO3P and a molecular weight of 1323.56 g/mol. Its IUPAC name is 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide.

Molecular Properties

Compound Name1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide
PubChem CID158472576
Molecular FormulaC78H104F4IO3P
Molecular Weight1323.56 g/mol
Exact Mass1322.67
IUPAC Name1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CCC=C(CF)CF.C/C(=C\CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CC/C=C(\C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CF)CF.[I-]
InChIInChI=1S/C45H56OP.C30H44F2O.C3H4F2O.HI/c1-34(22-18-31-45(7)32-30-43-38(5)36(3)37(4)39(6)44(43)46-45)20-17-21-35(2)23-19-33-47(40-24-11-8-12-25-40,41-26-13-9-14-27-41)42-28-15-10-16-29-42;1-21(13-9-15-27(19-31)20-32)11-8-12-22(2)14-10-17-30(7)18-16-28-25(5)23(3)24(4)26(6)29(28)33-30;4-1-3(6)2-5;/h8-16,21-22,24-29H,17-20,23,30-33H2,1-7H3;11,14-15H,8-10,12-13,16-20H2,1-7H3;1-2H2;1H/q+1;;;/p-1/b34-22+,35-21+;21-11+,22-14+;;/t45-;30-;;/m11../s1
InChIKeyCMRHZBIXOOWGDU-NXZHRKBDSA-M
XLogP17.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001323.56
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide with MolForge

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Related Compounds

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CID 132554822
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
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(E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol
CID 159207141
4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid
CID 101434536
2-[(3E,7E)-4,8-dimethyldeca-3,7-dienyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 58662843
10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium;methanesulfonate
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CID 175265599
CID 175265599
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 144558587
[(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3,4-dihydrochromen-8-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide?
The IUPAC name of 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide (CID 158472576) is 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide.
What is the SMILES notation for 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide?
The canonical SMILES for 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide is C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CCC=C(CF)CF.C/C(=C\CC[C@]1(C)CCc2c(C)c(C)c(C)c(C)c2O1)CC/C=C(\C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CF)CF.[I-].
What is the InChIKey of 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide?
The InChIKey is CMRHZBIXOOWGDU-NXZHRKBDSA-M. The full InChI is InChI=1S/C45H56OP.C30H44F2O.C3H4F2O.HI/c1-34(22-18-31-45(7)32-30-43-38(5)36(3)37(4)39(6)44(43)46-45)20-17-21-35(2)23-19-33-47(40-24-11-8-12-25-40,41-26-13-9-14-27-41)42-28-15-10-16-29-42;1-21(13-9-15-27(19-31)20-32)11-8-12-22(2)14-10-17-30(7)18-16-28-25(5)23(3)24(4)26(6)29(28)33-30;4-1-3(6)2-5;/h8-16,21-22,24-29H,17-20,23,30-33H2,1-7H3;11,14-15H,8-10,12-13,16-20H2,1-7H3;1-2H2;1H/q+1;;;/p-1/b34-22+,35-21+;21-11+,22-14+;;/t45-;30-;;/m11../s1.
What are the key properties of 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide?
1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide has a molecular weight of 1323.56 g/mol, XLogP of 17.83, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-one;[(4E,8E)-4,8-dimethyl-11-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]undeca-4,8-dienyl]-triphenylphosphanium;(2R)-2-[(3E,7E)-13-fluoro-12-(fluoromethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene;iodide is sourced from PubChem (CID 158472576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).