[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

C69H96O4P2 — CID 143570123

IUPAC[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
SMILESCC1C=C(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccc(P(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)=CC1C(C)(C)C
InChIInChI=1S/C69H96O4P2/c1-45-40-61(57(69(23,24)25)44-53(45)65(11,12)13)73-75(72-60-39-32-50(64(8,9)10)43-56(60)68(20,21)22)52-35-28-47(29-36-52)46-26-33-51(34-27-46)74(70-58-37-30-48(62(2,3)4)41-54(58)66(14,15)16)71-59-38-31-49(63(5,6)7)42-55(59)67(17,18)19/h26-45,53H,1-25H3
InChIKeyYIQQSNGLMNCENN-UHFFFAOYSA-N
MW1051.47 g/mol
LogP20.43
Rot. Bonds11

About [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

[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 (PubChem CID 143570123) has the molecular formula C69H96O4P2 and a molecular weight of 1051.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143570123
Molecular FormulaC69H96O4P2
Molecular Weight1051.47 g/mol
Exact Mass1050.68
IUPAC Name[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
SMILESCC1C=C(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccc(P(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)=CC1C(C)(C)C
InChIInChI=1S/C69H96O4P2/c1-45-40-61(57(69(23,24)25)44-53(45)65(11,12)13)73-75(72-60-39-32-50(64(8,9)10)43-56(60)68(20,21)22)52-35-28-47(29-36-52)46-26-33-51(34-27-46)74(70-58-37-30-48(62(2,3)4)41-54(58)66(14,15)16)71-59-38-31-49(63(5,6)7)42-55(59)67(17,18)19/h26-45,53H,1-25H3
InChIKeyYIQQSNGLMNCENN-UHFFFAOYSA-N
XLogP20.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.47
LogP ≤ 520.43
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1C=C(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccc(P(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)=CC1C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is YIQQSNGLMNCENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H96O4P2/c1-45-40-61(57(69(23,24)25)44-53(45)65(11,12)13)73-75(72-60-39-32-50(64(8,9)10)43-56(60)68(20,21)22)52-35-28-47(29-36-52)46-26-33-51(34-27-46)74(70-58-37-30-48(62(2,3)4)41-54(58)66(14,15)16)71-59-38-31-49(63(5,6)7)42-55(59)67(17,18)19/h26-45,53H,1-25H3.
What are the key properties of [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?
[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 has a molecular weight of 1051.47 g/mol, XLogP of 20.43, 11 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)phosphanylphenyl]phenyl]-(4,6-ditert-butyl-3-methylcyclohexa-1,5-dien-1-yl)oxy-(2,4-ditert-butylphenoxy)phosphane is sourced from PubChem (CID 143570123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).