[3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane

C72H100O4P2 — CID 141255569

IUPAC[3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane
SMILESCc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3cccc(P(Oc4cc(C)c(C(C)(C)C)cc4C(C)(C)C)Oc4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c3)cc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C72H100O4P2/c1-45-36-61(57(69(17,18)19)41-53(45)65(5,6)7)73-77(74-62-37-46(2)54(66(8,9)10)42-58(62)70(20,21)22)51-34-32-49(33-35-51)50-30-29-31-52(40-50)78(75-63-38-47(3)55(67(11,12)13)43-59(63)71(23,24)25)76-64-39-48(4)56(68(14,15)16)44-60(64)72(26,27)28/h29-44H,1-28H3
InChIKeyOCMLEDVXFGTDRK-UHFFFAOYSA-N
MW1091.54 g/mol
LogP21.16
Rot. Bonds11

About [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane

[3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane (PubChem CID 141255569) has the molecular formula C72H100O4P2 and a molecular weight of 1091.54 g/mol. Its IUPAC name is [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane.

Molecular Properties

Compound Name[3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane
PubChem CID141255569
Molecular FormulaC72H100O4P2
Molecular Weight1091.54 g/mol
Exact Mass1090.71
IUPAC Name[3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane
SMILESCc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3cccc(P(Oc4cc(C)c(C(C)(C)C)cc4C(C)(C)C)Oc4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c3)cc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C72H100O4P2/c1-45-36-61(57(69(17,18)19)41-53(45)65(5,6)7)73-77(74-62-37-46(2)54(66(8,9)10)42-58(62)70(20,21)22)51-34-32-49(33-35-51)50-30-29-31-52(40-50)78(75-63-38-47(3)55(67(11,12)13)43-59(63)71(23,24)25)76-64-39-48(4)56(68(14,15)16)44-60(64)72(26,27)28/h29-44H,1-28H3
InChIKeyOCMLEDVXFGTDRK-UHFFFAOYSA-N
XLogP21.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.54
LogP ≤ 521.16
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-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane?
The IUPAC name of [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane (CID 141255569) is [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane.
What is the SMILES notation for [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane?
The canonical SMILES for [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane is Cc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3cccc(P(Oc4cc(C)c(C(C)(C)C)cc4C(C)(C)C)Oc4cc(C)c(C(C)(C)C)cc4C(C)(C)C)c3)cc2)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane?
The InChIKey is OCMLEDVXFGTDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H100O4P2/c1-45-36-61(57(69(17,18)19)41-53(45)65(5,6)7)73-77(74-62-37-46(2)54(66(8,9)10)42-58(62)70(20,21)22)51-34-32-49(33-35-51)50-30-29-31-52(40-50)78(75-63-38-47(3)55(67(11,12)13)43-59(63)71(23,24)25)76-64-39-48(4)56(68(14,15)16)44-60(64)72(26,27)28/h29-44H,1-28H3.
What are the key properties of [3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane?
[3-[4-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane has a molecular weight of 1091.54 g/mol, XLogP of 21.16, 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-butyl-5-methylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane is sourced from PubChem (CID 141255569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).