2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one

C56H66O7P2Si2 — CID 58640343

IUPAC2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one
SMILESCc1cc(C)cc(-c2cccc3c2op(Oc2c(-c4cc(C(C)(C)C)cc([Si](C)(C)C)c4OP4OCC(=O)O4)cc(C(C)(C)C)cc2[Si](C)(C)C)oc2c(-c4cc(C)cc(C)c4)cccc23)c1
InChIInChI=1S/C56H66O7P2Si2/c1-34-23-35(2)26-38(25-34)42-19-17-21-44-45-22-18-20-43(39-27-36(3)24-37(4)28-39)52(45)61-65(60-51(42)44)63-54-47(30-41(56(8,9)10)32-49(54)67(14,15)16)46-29-40(55(5,6)7)31-48(66(11,12)13)53(46)62-64-58-33-50(57)59-64/h17-32H,33H2,1-16H3
InChIKeyMBWTWWHDKANGHQ-UHFFFAOYSA-N
MW969.26 g/mol
LogP16.23
Rot. Bonds9

About 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one

2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one (PubChem CID 58640343) has the molecular formula C56H66O7P2Si2 and a molecular weight of 969.26 g/mol. Its IUPAC name is 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one.

Molecular Properties

Compound Name2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one
PubChem CID58640343
Molecular FormulaC56H66O7P2Si2
Molecular Weight969.26 g/mol
Exact Mass968.38
IUPAC Name2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one
SMILESCc1cc(C)cc(-c2cccc3c2op(Oc2c(-c4cc(C(C)(C)C)cc([Si](C)(C)C)c4OP4OCC(=O)O4)cc(C(C)(C)C)cc2[Si](C)(C)C)oc2c(-c4cc(C)cc(C)c4)cccc23)c1
InChIInChI=1S/C56H66O7P2Si2/c1-34-23-35(2)26-38(25-34)42-19-17-21-44-45-22-18-20-43(39-27-36(3)24-37(4)28-39)52(45)61-65(60-51(42)44)63-54-47(30-41(56(8,9)10)32-49(54)67(14,15)16)46-29-40(55(5,6)7)31-48(66(11,12)13)53(46)62-64-58-33-50(57)59-64/h17-32H,33H2,1-16H3
InChIKeyMBWTWWHDKANGHQ-UHFFFAOYSA-N
XLogP16.23
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.26
LogP ≤ 516.23
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-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-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-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
The IUPAC name of 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one (CID 58640343) is 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one.
What is the SMILES notation for 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
The canonical SMILES for 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one is Cc1cc(C)cc(-c2cccc3c2op(Oc2c(-c4cc(C(C)(C)C)cc([Si](C)(C)C)c4OP4OCC(=O)O4)cc(C(C)(C)C)cc2[Si](C)(C)C)oc2c(-c4cc(C)cc(C)c4)cccc23)c1.
What is the InChIKey of 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
The InChIKey is MBWTWWHDKANGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66O7P2Si2/c1-34-23-35(2)26-38(25-34)42-19-17-21-44-45-22-18-20-43(39-27-36(3)24-37(4)28-39)52(45)61-65(60-51(42)44)63-54-47(30-41(56(8,9)10)32-49(54)67(14,15)16)46-29-40(55(5,6)7)31-48(66(11,12)13)53(46)62-64-58-33-50(57)59-64/h17-32H,33H2,1-16H3.
What are the key properties of 2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one?
2-[2-[2-[4,8-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one has a molecular weight of 969.26 g/mol, XLogP of 16.23, 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-bis(3,5-dimethylphenyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-tert-butyl-3-trimethylsilylphenyl]-4-tert-butyl-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one is sourced from PubChem (CID 58640343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).