[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene

C40H42OP2 — CID 142416138

IUPAC[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene
SMILESC/C=C\C(=C/C(C)C)P(C1=CC=CCC=C1Oc1ccccc1Pc1ccccc1)c1ccccc1.Cc1ccccc1
InChIInChI=1S/C33H34OP2.C7H8/c1-4-16-29(25-26(2)3)36(28-19-10-6-11-20-28)33-24-13-7-12-22-31(33)34-30-21-14-15-23-32(30)35-27-17-8-5-9-18-27;1-7-5-3-2-4-6-7/h4-11,13-26,35H,12H2,1-3H3;2-6H,1H3/b16-4-,29-25+;
InChIKeySUJSFDLNYREZMD-IQDAVKQESA-N
MW600.72 g/mol
LogP10.34
Rot. Bonds9

About [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene

[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene (PubChem CID 142416138) has the molecular formula C40H42OP2 and a molecular weight of 600.72 g/mol. Its IUPAC name is [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene.

Molecular Properties

Compound Name[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene
PubChem CID142416138
Molecular FormulaC40H42OP2
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Name[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene
SMILESC/C=C\C(=C/C(C)C)P(C1=CC=CCC=C1Oc1ccccc1Pc1ccccc1)c1ccccc1.Cc1ccccc1
InChIInChI=1S/C33H34OP2.C7H8/c1-4-16-29(25-26(2)3)36(28-19-10-6-11-20-28)33-24-13-7-12-22-31(33)34-30-21-14-15-23-32(30)35-27-17-8-5-9-18-27;1-7-5-3-2-4-6-7/h4-11,13-26,35H,12H2,1-3H3;2-6H,1H3/b16-4-,29-25+;
InChIKeySUJSFDLNYREZMD-IQDAVKQESA-N
XLogP10.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 510.34
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

methyl-phenyl-[2-(2-phenylphosphanylphenoxy)phenyl]phosphane
CID 122491107
cyclohexa-1,5-dien-1-yl-phenyl-[2-(2-phenylphosphanylphenoxy)phenyl]phosphane
CID 167215874
lithium;hydride;(2-methoxyphenyl)-phenylphosphane
CID 175008654
diphenylphosphane;toluene;hydrochloride
CID 174856667
[(2E,4Z)-hexa-2,4-dien-3-yl]-methyl-phenylphosphane
CID 142398112
1-cyclopenta-1,3-dien-1-yl-4-methylbenzene;toluene
CID 144640126
bis(cyclopenta-1,3-diene);diphenylphosphane
CID 175484200
cyclopenta-1,3-diene;ethane;toluene
CID 90880714
[(1E,6Z)-cycloocta-1,6-dien-1-yl]-[(2E,4Z)-octa-2,4,7-trien-3-yl]-phenylphosphane;ethane
CID 143113218
benzene;1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;phenol
CID 174855850
ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphane;iodomethane
CID 142091392
(4-cyclopenta-1,3-dien-1-ylphenyl)-diphenylphosphane
CID 122378027

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene?
The IUPAC name of [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene (CID 142416138) is [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene.
What is the SMILES notation for [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene?
The canonical SMILES for [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene is C/C=C\C(=C/C(C)C)P(C1=CC=CCC=C1Oc1ccccc1Pc1ccccc1)c1ccccc1.Cc1ccccc1.
What is the InChIKey of [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene?
The InChIKey is SUJSFDLNYREZMD-IQDAVKQESA-N. The full InChI is InChI=1S/C33H34OP2.C7H8/c1-4-16-29(25-26(2)3)36(28-19-10-6-11-20-28)33-24-13-7-12-22-31(33)34-30-21-14-15-23-32(30)35-27-17-8-5-9-18-27;1-7-5-3-2-4-6-7/h4-11,13-26,35H,12H2,1-3H3;2-6H,1H3/b16-4-,29-25+;.
What are the key properties of [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene?
[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene has a molecular weight of 600.72 g/mol, XLogP of 10.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-6-methylhepta-2,4-dien-4-yl]-phenyl-[7-(2-phenylphosphanylphenoxy)cyclohepta-1,3,6-trien-1-yl]phosphane;toluene is sourced from PubChem (CID 142416138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).