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

C68H92O5P2 — CID 118359338

IUPAC[4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccc(P(=O)(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C68H92O5P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)70-74(71-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)75(69,72-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)73-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
InChIKeyBLBYLKYSLBKVBU-UHFFFAOYSA-N
MW1051.43 g/mol
LogP19.81
Rot. Bonds11

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

[4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane (PubChem CID 118359338) has the molecular formula C68H92O5P2 and a molecular weight of 1051.43 g/mol. Its IUPAC name is [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane.

Molecular Properties

Compound Name[4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
PubChem CID118359338
Molecular FormulaC68H92O5P2
Molecular Weight1051.43 g/mol
Exact Mass1050.64
IUPAC Name[4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccc(P(=O)(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C68H92O5P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)70-74(71-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)75(69,72-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)73-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
InChIKeyBLBYLKYSLBKVBU-UHFFFAOYSA-N
XLogP19.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.43
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The IUPAC name of [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane (CID 118359338) is [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane.
What is the SMILES notation for [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The canonical SMILES for [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane is CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccc(P(=O)(Oc4ccc(C(C)(C)C)cc4C(C)(C)C)Oc4ccc(C(C)(C)C)cc4C(C)(C)C)cc3)cc2)c(C(C)(C)C)c1.
What is the InChIKey of [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
The InChIKey is BLBYLKYSLBKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92O5P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)70-74(71-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)75(69,72-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)73-60-40-32-50(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-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane?
[4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane has a molecular weight of 1051.43 g/mol, XLogP of 19.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bis(2,4-ditert-butylphenoxy)phosphorylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane is sourced from PubChem (CID 118359338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).