2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one

C58H70O7P2Si2 — CID 58640334

IUPAC2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one
SMILESCc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc([Si](C)(C)C)c3Op3oc4c(C(C)(C)C)cccc4c4cccc(C(C)(C)C)c4o3)c(OP3OCC(=O)O3)c([Si](C)(C)C)c2)c(C)c1
InChIInChI=1S/C58H70O7P2Si2/c1-34-25-36(3)51(37(4)26-34)40-29-44(55(48(31-40)68(13,14)15)64-66-60-33-50(59)61-66)45-30-41(52-38(5)27-35(2)28-39(52)6)32-49(69(16,17)18)56(45)65-67-62-53-42(21-19-23-46(53)57(7,8)9)43-22-20-24-47(54(43)63-67)58(10,11)12/h19-32H,33H2,1-18H3
InChIKeyNRUYBSUHWPNAOP-UHFFFAOYSA-N
MW997.31 g/mol
LogP16.85
Rot. Bonds9

About 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one

2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one (PubChem CID 58640334) has the molecular formula C58H70O7P2Si2 and a molecular weight of 997.31 g/mol. Its IUPAC name is 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one.

Molecular Properties

Compound Name2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one
PubChem CID58640334
Molecular FormulaC58H70O7P2Si2
Molecular Weight997.31 g/mol
Exact Mass996.41
IUPAC Name2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one
SMILESCc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc([Si](C)(C)C)c3Op3oc4c(C(C)(C)C)cccc4c4cccc(C(C)(C)C)c4o3)c(OP3OCC(=O)O3)c([Si](C)(C)C)c2)c(C)c1
InChIInChI=1S/C58H70O7P2Si2/c1-34-25-36(3)51(37(4)26-34)40-29-44(55(48(31-40)68(13,14)15)64-66-60-33-50(59)61-66)45-30-41(52-38(5)27-35(2)28-39(52)6)32-49(69(16,17)18)56(45)65-67-62-53-42(21-19-23-46(53)57(7,8)9)43-22-20-24-47(54(43)63-67)58(10,11)12/h19-32H,33H2,1-18H3
InChIKeyNRUYBSUHWPNAOP-UHFFFAOYSA-N
XLogP16.85
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.31
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
The IUPAC name of 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one (CID 58640334) is 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one.
What is the SMILES notation for 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
The canonical SMILES for 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one is Cc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc([Si](C)(C)C)c3Op3oc4c(C(C)(C)C)cccc4c4cccc(C(C)(C)C)c4o3)c(OP3OCC(=O)O3)c([Si](C)(C)C)c2)c(C)c1.
What is the InChIKey of 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
The InChIKey is NRUYBSUHWPNAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70O7P2Si2/c1-34-25-36(3)51(37(4)26-34)40-29-44(55(48(31-40)68(13,14)15)64-66-60-33-50(59)61-66)45-30-41(52-38(5)27-35(2)28-39(52)6)32-49(69(16,17)18)56(45)65-67-62-53-42(21-19-23-46(53)57(7,8)9)43-22-20-24-47(54(43)63-67)58(10,11)12/h19-32H,33H2,1-18H3.
What are the key properties of 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one has a molecular weight of 997.31 g/mol, XLogP of 16.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one is sourced from PubChem (CID 58640334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).