bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane

C40H55O2P — CID 167052856

IUPACbis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane
SMILESC/C=C\C(=C/C)c1ccc(P(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C40H55O2P/c1-15-17-28(16-2)29-18-22-32(23-19-29)43(41-35-24-20-30(37(3,4)5)26-33(35)39(9,10)11)42-36-25-21-31(38(6,7)8)27-34(36)40(12,13)14/h15-27H,1-14H3/b17-15-,28-16+
InChIKeyMCQHKFSJRRKAOS-HPPQUTHXSA-N
MW598.85 g/mol
LogP11.95
Rot. Bonds7

About bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane

bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane (PubChem CID 167052856) has the molecular formula C40H55O2P and a molecular weight of 598.85 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane
PubChem CID167052856
Molecular FormulaC40H55O2P
Molecular Weight598.85 g/mol
Exact Mass598.39
IUPAC Namebis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane
SMILESC/C=C\C(=C/C)c1ccc(P(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C40H55O2P/c1-15-17-28(16-2)29-18-22-32(23-19-29)43(41-35-24-20-30(37(3,4)5)26-33(35)39(9,10)11)42-36-25-21-31(38(6,7)8)27-34(36)40(12,13)14/h15-27H,1-14H3/b17-15-,28-16+
InChIKeyMCQHKFSJRRKAOS-HPPQUTHXSA-N
XLogP11.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
CID 134339602
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
(2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane
CID 145169498
(2-tert-butyl-4-ethylphenoxy)-(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane
CID 134479186
bis(2-tert-butylphenoxy)-(4-tert-butylphenyl)phosphane
CID 54542176
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248
2-bis(2,4-ditert-butylphenoxy)phosphanylethyl-bis(2,4-ditert-butylphenoxy)phosphane
CID 139718939
bis(2,4-ditert-butyl-5-methylphenoxy)-methylphosphane;(2,4-ditert-butyl-5-methylphenoxy)-(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane
CID 91487722
[4-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-(4,6-ditert-butyl-3-methylcyclohexa-1,5-dien-1-yl)oxy-(2,4-ditert-butylphenoxy)phosphane
CID 143570123
(4-tert-butyl-2-methylphenoxy)-[4-[4-[(4-tert-butyl-2-methylphenoxy)-(2,4-dimethylphenoxy)phosphanyl]phenyl]phenyl]-(2,4-dimethylphenoxy)phosphane
CID 122596264

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane?
The IUPAC name of bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane (CID 167052856) is bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane.
What is the SMILES notation for bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane?
The canonical SMILES for bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane is C/C=C\C(=C/C)c1ccc(P(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane?
The InChIKey is MCQHKFSJRRKAOS-HPPQUTHXSA-N. The full InChI is InChI=1S/C40H55O2P/c1-15-17-28(16-2)29-18-22-32(23-19-29)43(41-35-24-20-30(37(3,4)5)26-33(35)39(9,10)11)42-36-25-21-31(38(6,7)8)27-34(36)40(12,13)14/h15-27H,1-14H3/b17-15-,28-16+.
What are the key properties of bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane?
bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane has a molecular weight of 598.85 g/mol, XLogP of 11.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane is sourced from PubChem (CID 167052856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).