[3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane

C68H92O4P2 — CID 20651923

IUPAC[3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3cccc(P(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)c3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C68H92O4P2/c1-61(2,3)47-30-36-57(53(41-47)65(13,14)15)69-73(70-58-37-31-48(62(4,5)6)42-54(58)66(16,17)18)51-34-28-45(29-35-51)46-26-25-27-52(40-46)74(71-59-38-32-49(63(7,8)9)43-55(59)67(19,20)21)72-60-39-33-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
InChIKeyXTFOCTHEHOLWKC-UHFFFAOYSA-N
MW1035.43 g/mol
LogP19.92
Rot. Bonds11

About [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane

[3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane (PubChem CID 20651923) has the molecular formula C68H92O4P2 and a molecular weight of 1035.43 g/mol. Its IUPAC name is [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane.

Molecular Properties

Compound Name[3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
PubChem CID20651923
Molecular FormulaC68H92O4P2
Molecular Weight1035.43 g/mol
Exact Mass1034.65
IUPAC Name[3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3cccc(P(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)c3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C68H92O4P2/c1-61(2,3)47-30-36-57(53(41-47)65(13,14)15)69-73(70-58-37-31-48(62(4,5)6)42-54(58)66(16,17)18)51-34-28-45(29-35-51)46-26-25-27-52(40-46)74(71-59-38-32-49(63(7,8)9)43-55(59)67(19,20)21)72-60-39-33-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
InChIKeyXTFOCTHEHOLWKC-UHFFFAOYSA-N
XLogP19.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.43
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The IUPAC name of [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane (CID 20651923) is [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane.
What is the SMILES notation for [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The canonical SMILES for [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane is CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3cccc(P(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)c3)cc2)c(C(C)(C)C)c1.
What is the InChIKey of [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The InChIKey is XTFOCTHEHOLWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92O4P2/c1-61(2,3)47-30-36-57(53(41-47)65(13,14)15)69-73(70-58-37-31-48(62(4,5)6)42-54(58)66(16,17)18)51-34-28-45(29-35-51)46-26-25-27-52(40-46)74(71-59-38-32-49(63(7,8)9)43-55(59)67(19,20)21)72-60-39-33-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3.
What are the key properties of [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
[3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane has a molecular weight of 1035.43 g/mol, XLogP of 19.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane is sourced from PubChem (CID 20651923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).