1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene

C68H94O6P2 — CID 140669008

IUPAC1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)C2(P(=O)(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)Oc3ccc(C(C)(C)C)cc3C(C)(C)C)C=CC(c3ccccc3)=CC2)c(C(C)(C)C)c1
InChIInChI=1S/C68H94O6P2/c1-60(2,3)48-30-34-56(52(42-48)64(13,14)15)71-75(69,72-57-35-31-49(61(4,5)6)43-53(57)65(16,17)18)68(40-38-47(39-41-68)46-28-26-25-27-29-46)76(70,73-58-36-32-50(62(7,8)9)44-54(58)66(19,20)21)74-59-37-33-51(63(10,11)12)45-55(59)67(22,23)24/h25-40,42-45H,41H2,1-24H3
InChIKeyDZAXODFCQVOFCJ-UHFFFAOYSA-N
MW1069.44 g/mol
LogP20.81
Rot. Bonds11

About 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene

1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene (PubChem CID 140669008) has the molecular formula C68H94O6P2 and a molecular weight of 1069.44 g/mol. Its IUPAC name is 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene.

Molecular Properties

Compound Name1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene
PubChem CID140669008
Molecular FormulaC68H94O6P2
Molecular Weight1069.44 g/mol
Exact Mass1068.65
IUPAC Name1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)C2(P(=O)(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)Oc3ccc(C(C)(C)C)cc3C(C)(C)C)C=CC(c3ccccc3)=CC2)c(C(C)(C)C)c1
InChIInChI=1S/C68H94O6P2/c1-60(2,3)48-30-34-56(52(42-48)64(13,14)15)71-75(69,72-57-35-31-49(61(4,5)6)43-53(57)65(16,17)18)68(40-38-47(39-41-68)46-28-26-25-27-29-46)76(70,73-58-36-32-50(62(7,8)9)44-54(58)66(19,20)21)74-59-37-33-51(63(10,11)12)45-55(59)67(22,23)24/h25-40,42-45H,41H2,1-24H3
InChIKeyDZAXODFCQVOFCJ-UHFFFAOYSA-N
XLogP20.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.44
LogP ≤ 520.81
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-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene?
The IUPAC name of 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene (CID 140669008) is 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene.
What is the SMILES notation for 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene?
The canonical SMILES for 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene is CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)C2(P(=O)(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)Oc3ccc(C(C)(C)C)cc3C(C)(C)C)C=CC(c3ccccc3)=CC2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene?
The InChIKey is DZAXODFCQVOFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H94O6P2/c1-60(2,3)48-30-34-56(52(42-48)64(13,14)15)71-75(69,72-57-35-31-49(61(4,5)6)43-53(57)65(16,17)18)68(40-38-47(39-41-68)46-28-26-25-27-29-46)76(70,73-58-36-32-50(62(7,8)9)44-54(58)66(19,20)21)74-59-37-33-51(63(10,11)12)45-55(59)67(22,23)24/h25-40,42-45H,41H2,1-24H3.
What are the key properties of 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene?
1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene has a molecular weight of 1069.44 g/mol, XLogP of 20.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-bis(2,4-ditert-butylphenoxy)phosphoryl-4-phenylcyclohexa-2,4-dien-1-yl]-(2,4-ditert-butylphenoxy)phosphoryl]oxy-2,4-ditert-butylbenzene is sourced from PubChem (CID 140669008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).