[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane

C56H78O8P2 — CID 171748748

IUPAC[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(OC)cc3c3cc(OC)cc(C(C)(C)C)c3o2)c(OP(C2CCCCC2)C2CCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C56H78O8P2/c1-53(2,3)45-31-35(57-13)27-41(49(45)61-65(39-23-19-17-20-24-39)40-25-21-18-22-26-40)42-28-36(58-14)32-46(54(4,5)6)50(42)62-66-63-51-43(29-37(59-15)33-47(51)55(7,8)9)44-30-38(60-16)34-48(52(44)64-66)56(10,11)12/h27-34,39-40H,17-26H2,1-16H3
InChIKeyOYYCADJCSLFIEL-UHFFFAOYSA-N
MW941.18 g/mol
LogP17.46
Rot. Bonds11

About [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane

[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane (PubChem CID 171748748) has the molecular formula C56H78O8P2 and a molecular weight of 941.18 g/mol. Its IUPAC name is [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane.

Molecular Properties

Compound Name[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane
PubChem CID171748748
Molecular FormulaC56H78O8P2
Molecular Weight941.18 g/mol
Exact Mass940.52
IUPAC Name[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(OC)cc3c3cc(OC)cc(C(C)(C)C)c3o2)c(OP(C2CCCCC2)C2CCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C56H78O8P2/c1-53(2,3)45-31-35(57-13)27-41(49(45)61-65(39-23-19-17-20-24-39)40-25-21-18-22-26-40)42-28-36(58-14)32-46(54(4,5)6)50(42)62-66-63-51-43(29-37(59-15)33-47(51)55(7,8)9)44-30-38(60-16)34-48(52(44)64-66)56(10,11)12/h27-34,39-40H,17-26H2,1-16H3
InChIKeyOYYCADJCSLFIEL-UHFFFAOYSA-N
XLogP17.46
TPSA81.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.18
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane?
The IUPAC name of [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane (CID 171748748) is [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane.
What is the SMILES notation for [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane?
The canonical SMILES for [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(OC)cc3c3cc(OC)cc(C(C)(C)C)c3o2)c(OP(C2CCCCC2)C2CCCCC2)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane?
The InChIKey is OYYCADJCSLFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78O8P2/c1-53(2,3)45-31-35(57-13)27-41(49(45)61-65(39-23-19-17-20-24-39)40-25-21-18-22-26-40)42-28-36(58-14)32-46(54(4,5)6)50(42)62-66-63-51-43(29-37(59-15)33-47(51)55(7,8)9)44-30-38(60-16)34-48(52(44)64-66)56(10,11)12/h27-34,39-40H,17-26H2,1-16H3.
What are the key properties of [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane?
[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane has a molecular weight of 941.18 g/mol, XLogP of 17.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-dicyclohexylphosphane is sourced from PubChem (CID 171748748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).