[4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane

C68H92O2P2 — CID 126483253

IUPAC[4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1ccc(P(Oc2ccc(-c3ccc(OP(c4ccc(C(C)(C)C)cc4C(C)(C)C)c4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C68H92O2P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)71(58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)69-51-33-25-45(26-34-51)46-27-35-52(36-28-46)70-72(59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
InChIKeyWFORJHLZGVFZJW-UHFFFAOYSA-N
MW1003.43 g/mol
LogP18.59
Rot. Bonds9

About [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane

[4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane (PubChem CID 126483253) has the molecular formula C68H92O2P2 and a molecular weight of 1003.43 g/mol. Its IUPAC name is [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane.

Molecular Properties

Compound Name[4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane
PubChem CID126483253
Molecular FormulaC68H92O2P2
Molecular Weight1003.43 g/mol
Exact Mass1002.66
IUPAC Name[4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1ccc(P(Oc2ccc(-c3ccc(OP(c4ccc(C(C)(C)C)cc4C(C)(C)C)c4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C68H92O2P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)71(58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)69-51-33-25-45(26-34-51)46-27-35-52(36-28-46)70-72(59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
InChIKeyWFORJHLZGVFZJW-UHFFFAOYSA-N
XLogP18.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.43
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-bis(2,4-ditert-butylphenyl)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenyl)phosphane
CID 150490134
[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite
CID 175051245
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
[2-[2-bis(4-phenylphenoxy)phosphanyloxy-3,5-ditert-butylphenyl]-4,6-ditert-butylphenyl] bis(4-phenylphenyl) phosphite
CID 140827255
bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite
CID 23002702
(4-tert-butylphenyl) diphenyl phosphite
CID 19796180
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite
CID 19087200
(6-tert-butylnaphthalen-2-yl) bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 19087216
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248
2-bis(2,4-ditert-butylphenoxy)phosphanylethyl-bis(2,4-ditert-butylphenoxy)phosphane
CID 139718939

Frequently Asked Questions

What is the IUPAC name of [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane?
The IUPAC name of [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane (CID 126483253) is [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane.
What is the SMILES notation for [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane?
The canonical SMILES for [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane is CC(C)(C)c1ccc(P(Oc2ccc(-c3ccc(OP(c4ccc(C(C)(C)C)cc4C(C)(C)C)c4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)c2ccc(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-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane?
The InChIKey is WFORJHLZGVFZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92O2P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)71(58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)69-51-33-25-45(26-34-51)46-27-35-52(36-28-46)70-72(59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3.
What are the key properties of [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane?
[4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane has a molecular weight of 1003.43 g/mol, XLogP of 18.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bis(2,4-ditert-butylphenyl)phosphanyloxyphenyl]phenoxy]-bis(2,4-ditert-butylphenyl)phosphane is sourced from PubChem (CID 126483253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).