[4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane

C69H94O4P2 — CID 134339602

IUPAC[4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
SMILESCC(C)(C)c1ccc(OP(Cc2ccc(-c3ccc(P(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C69H94O4P2/c1-62(2,3)49-31-37-58(54(41-49)66(13,14)15)70-74(71-59-38-32-50(63(4,5)6)42-55(59)67(16,17)18)45-46-25-27-47(28-26-46)48-29-35-53(36-30-48)75(72-60-39-33-51(64(7,8)9)43-56(60)68(19,20)21)73-61-40-34-52(65(10,11)12)44-57(61)69(22,23)24/h25-44H,45H2,1-24H3
InChIKeyVKFXYLPZWUZOAV-UHFFFAOYSA-N
MW1049.45 g/mol
LogP20.80
Rot. Bonds12

About [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane

[4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane (PubChem CID 134339602) has the molecular formula C69H94O4P2 and a molecular weight of 1049.45 g/mol. Its IUPAC name is [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane.

Molecular Properties

Compound Name[4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
PubChem CID134339602
Molecular FormulaC69H94O4P2
Molecular Weight1049.45 g/mol
Exact Mass1048.66
IUPAC Name[4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
SMILESCC(C)(C)c1ccc(OP(Cc2ccc(-c3ccc(P(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C69H94O4P2/c1-62(2,3)49-31-37-58(54(41-49)66(13,14)15)70-74(71-59-38-32-50(63(4,5)6)42-55(59)67(16,17)18)45-46-25-27-47(28-26-46)48-29-35-53(36-30-48)75(72-60-39-33-51(64(7,8)9)43-56(60)68(19,20)21)73-61-40-34-52(65(10,11)12)44-57(61)69(22,23)24/h25-44H,45H2,1-24H3
InChIKeyVKFXYLPZWUZOAV-UHFFFAOYSA-N
XLogP20.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.45
LogP ≤ 520.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-ethylphenoxy)-(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane
CID 134479186
bis(2,4-ditert-butyl-5-methylphenoxy)-methylphosphane;(2,4-ditert-butyl-5-methylphenoxy)-(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane
CID 91487722
2-bis(2,4-ditert-butylphenoxy)phosphanylethyl-bis(2,4-ditert-butylphenoxy)phosphane
CID 139718939
[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
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane
CID 167052856
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248
bis(2-tert-butylphenoxy)-(4-tert-butylphenyl)phosphane
CID 54542176
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
[4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane
CID 141246742

Frequently Asked Questions

What is the IUPAC name of [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The IUPAC name of [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane (CID 134339602) is [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane.
What is the SMILES notation for [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The canonical SMILES for [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane is CC(C)(C)c1ccc(OP(Cc2ccc(-c3ccc(P(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The InChIKey is VKFXYLPZWUZOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H94O4P2/c1-62(2,3)49-31-37-58(54(41-49)66(13,14)15)70-74(71-59-38-32-50(63(4,5)6)42-55(59)67(16,17)18)45-46-25-27-47(28-26-46)48-29-35-53(36-30-48)75(72-60-39-33-51(64(7,8)9)43-56(60)68(19,20)21)73-61-40-34-52(65(10,11)12)44-57(61)69(22,23)24/h25-44H,45H2,1-24H3.
What are the key properties of [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
[4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane has a molecular weight of 1049.45 g/mol, XLogP of 20.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[bis(2,4-ditert-butylphenoxy)phosphanylmethyl]phenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane is sourced from PubChem (CID 134339602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).