1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene

C68H92O6P2 — CID 141277861

IUPAC1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene
SMILESCC(C)(C)c1cc(OP(=O)(Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(-c3ccc(P(=O)(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C68H92O6P2/c1-61(2,3)47-33-48(62(4,5)6)38-55(37-47)71-75(69,72-56-39-49(63(7,8)9)34-50(40-56)64(10,11)12)59-29-25-45(26-30-59)46-27-31-60(32-28-46)76(70,73-57-41-51(65(13,14)15)35-52(42-57)66(16,17)18)74-58-43-53(67(19,20)21)36-54(44-58)68(22,23)24/h25-44H,1-24H3
InChIKeyFSFPYFXSYYEHHF-UHFFFAOYSA-N
MW1067.43 g/mol
LogP19.69
Rot. Bonds11

About 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene

1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene (PubChem CID 141277861) has the molecular formula C68H92O6P2 and a molecular weight of 1067.43 g/mol. Its IUPAC name is 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene.

Molecular Properties

Compound Name1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene
PubChem CID141277861
Molecular FormulaC68H92O6P2
Molecular Weight1067.43 g/mol
Exact Mass1066.64
IUPAC Name1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene
SMILESCC(C)(C)c1cc(OP(=O)(Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(-c3ccc(P(=O)(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C68H92O6P2/c1-61(2,3)47-33-48(62(4,5)6)38-55(37-47)71-75(69,72-56-39-49(63(7,8)9)34-50(40-56)64(10,11)12)59-29-25-45(26-30-59)46-27-31-60(32-28-46)76(70,73-57-41-51(65(13,14)15)35-52(42-57)66(16,17)18)74-58-43-53(67(19,20)21)36-54(44-58)68(22,23)24/h25-44H,1-24H3
InChIKeyFSFPYFXSYYEHHF-UHFFFAOYSA-N
XLogP19.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.43
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene?
The IUPAC name of 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene (CID 141277861) is 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene.
What is the SMILES notation for 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene?
The canonical SMILES for 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene is CC(C)(C)c1cc(OP(=O)(Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(-c3ccc(P(=O)(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene?
The InChIKey is FSFPYFXSYYEHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92O6P2/c1-61(2,3)47-33-48(62(4,5)6)38-55(37-47)71-75(69,72-56-39-49(63(7,8)9)34-50(40-56)64(10,11)12)59-29-25-45(26-30-59)46-27-31-60(32-28-46)76(70,73-57-41-51(65(13,14)15)35-52(42-57)66(16,17)18)74-58-43-53(67(19,20)21)36-54(44-58)68(22,23)24/h25-44H,1-24H3.
What are the key properties of 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene?
1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene has a molecular weight of 1067.43 g/mol, XLogP of 19.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene is sourced from PubChem (CID 141277861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).