[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite

C53H60O6P2 — CID 170074711

IUPAC[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite
SMILESC#C/C=C\C=C/COP(Oc1ccccc1)Oc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C53H60O6P2/c1-14-15-16-17-25-32-54-60(55-39-26-19-18-20-27-39)58-48-42(33-37(50(2,3)4)35-44(48)52(8,9)10)43-34-38(51(5,6)7)36-45(53(11,12)13)49(43)59-61-56-46-30-23-21-28-40(46)41-29-22-24-31-47(41)57-61/h1,15-31,33-36H,32H2,2-13H3/b16-15-,25-17-
InChIKeyZKLKPGDDNYWJHP-PFBNVUBMSA-N
MW855.01 g/mol
LogP16.44
Rot. Bonds11

About [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite

[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite (PubChem CID 170074711) has the molecular formula C53H60O6P2 and a molecular weight of 855.01 g/mol. Its IUPAC name is [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite.

Molecular Properties

Compound Name[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite
PubChem CID170074711
Molecular FormulaC53H60O6P2
Molecular Weight855.01 g/mol
Exact Mass854.39
IUPAC Name[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite
SMILESC#C/C=C\C=C/COP(Oc1ccccc1)Oc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C53H60O6P2/c1-14-15-16-17-25-32-54-60(55-39-26-19-18-20-27-39)58-48-42(33-37(50(2,3)4)35-44(48)52(8,9)10)43-34-38(51(5,6)7)36-45(53(11,12)13)49(43)59-61-56-46-30-23-21-28-40(46)41-29-22-24-31-47(41)57-61/h1,15-31,33-36H,32H2,2-13H3/b16-15-,25-17-
InChIKeyZKLKPGDDNYWJHP-PFBNVUBMSA-N
XLogP16.44
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.01
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite?
The IUPAC name of [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite (CID 170074711) is [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite.
What is the SMILES notation for [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite?
The canonical SMILES for [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite is C#C/C=C\C=C/COP(Oc1ccccc1)Oc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite?
The InChIKey is ZKLKPGDDNYWJHP-PFBNVUBMSA-N. The full InChI is InChI=1S/C53H60O6P2/c1-14-15-16-17-25-32-54-60(55-39-26-19-18-20-27-39)58-48-42(33-37(50(2,3)4)35-44(48)52(8,9)10)43-34-38(51(5,6)7)36-45(53(11,12)13)49(43)59-61-56-46-30-23-21-28-40(46)41-29-22-24-31-47(41)57-61/h1,15-31,33-36H,32H2,2-13H3/b16-15-,25-17-.
What are the key properties of [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite?
[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite has a molecular weight of 855.01 g/mol, XLogP of 16.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenyl] [(2Z,4Z)-hepta-2,4-dien-6-ynyl] phenyl phosphite is sourced from PubChem (CID 170074711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).