[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]-dichlorophosphane

C44H56Cl2O8P2 — CID 14204198

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]-dichlorophosphane
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(Cl)Cl)c(C(C)(C)C)c1
InChIInChI=1S/C44H56Cl2O8P2/c1-41(2,3)33-21-25(47-13)17-29(37(33)51-55(45)46)30-18-26(48-14)22-34(42(4,5)6)38(30)52-56-53-39-31(19-27(49-15)23-35(39)43(7,8)9)32-20-28(50-16)24-36(40(32)54-56)44(10,11)12/h17-24H,1-16H3
InChIKeyYVRNAMYBXUNNRA-UHFFFAOYSA-N
MW845.78 g/mol
LogP15.11
Rot. Bonds9

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]-dichlorophosphane

[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]-dichlorophosphane (PubChem CID 14204198) has the molecular formula C44H56Cl2O8P2 and a molecular weight of 845.78 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]-dichlorophosphane.

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]-dichlorophosphane
PubChem CID14204198
Molecular FormulaC44H56Cl2O8P2
Molecular Weight845.78 g/mol
Exact Mass844.28
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]-dichlorophosphane
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(Cl)Cl)c(C(C)(C)C)c1
InChIInChI=1S/C44H56Cl2O8P2/c1-41(2,3)33-21-25(47-13)17-29(37(33)51-55(45)46)30-18-26(48-14)22-34(42(4,5)6)38(30)52-56-53-39-31(19-27(49-15)23-35(39)43(7,8)9)32-20-28(50-16)24-36(40(32)54-56)44(10,11)12/h17-24H,1-16H3
InChIKeyYVRNAMYBXUNNRA-UHFFFAOYSA-N
XLogP15.11
TPSA81.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.78
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-dichlorophosphane?
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]-dichlorophosphane (CID 14204198) 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]-dichlorophosphane.
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]-dichlorophosphane?
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]-dichlorophosphane 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(Cl)Cl)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]-dichlorophosphane?
The InChIKey is YVRNAMYBXUNNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56Cl2O8P2/c1-41(2,3)33-21-25(47-13)17-29(37(33)51-55(45)46)30-18-26(48-14)22-34(42(4,5)6)38(30)52-56-53-39-31(19-27(49-15)23-35(39)43(7,8)9)32-20-28(50-16)24-36(40(32)54-56)44(10,11)12/h17-24H,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]-dichlorophosphane?
[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]-dichlorophosphane has a molecular weight of 845.78 g/mol, XLogP of 15.11, 9 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]-dichlorophosphane is sourced from PubChem (CID 14204198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).