3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one

C55H62O11P2 — CID 88856868

IUPAC3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(OC)cc3c3cc(OC)cc(C(C)(C)C)c3o2)c(OP2OC(=O)c3c(ccc4ccccc34)O2)c(C(C)(C)C)c1
InChIInChI=1S/C55H62O11P2/c1-52(2,3)41-27-32(57-13)23-37(47(41)62-67-61-45-22-21-31-19-17-18-20-36(31)46(45)51(56)66-67)38-24-33(58-14)28-42(53(4,5)6)48(38)63-68-64-49-39(25-34(59-15)29-43(49)54(7,8)9)40-26-35(60-16)30-44(50(40)65-68)55(10,11)12/h17-30H,1-16H3
InChIKeyVLGPRRHODLEOIO-UHFFFAOYSA-N
MW961.04 g/mol
LogP16.03
Rot. Bonds9

About 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one

3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one (PubChem CID 88856868) has the molecular formula C55H62O11P2 and a molecular weight of 961.04 g/mol. Its IUPAC name is 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one.

Molecular Properties

Compound Name3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one
PubChem CID88856868
Molecular FormulaC55H62O11P2
Molecular Weight961.04 g/mol
Exact Mass960.38
IUPAC Name3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(OC)cc3c3cc(OC)cc(C(C)(C)C)c3o2)c(OP2OC(=O)c3c(ccc4ccccc34)O2)c(C(C)(C)C)c1
InChIInChI=1S/C55H62O11P2/c1-52(2,3)41-27-32(57-13)23-37(47(41)62-67-61-45-22-21-31-19-17-18-20-36(31)46(45)51(56)66-67)38-24-33(58-14)28-42(53(4,5)6)48(38)63-68-64-49-39(25-34(59-15)29-43(49)54(7,8)9)40-26-35(60-16)30-44(50(40)65-68)55(10,11)12/h17-30H,1-16H3
InChIKeyVLGPRRHODLEOIO-UHFFFAOYSA-N
XLogP16.03
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.04
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one?
The IUPAC name of 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one (CID 88856868) is 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one.
What is the SMILES notation for 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one?
The canonical SMILES for 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one 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(OP2OC(=O)c3c(ccc4ccccc34)O2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one?
The InChIKey is VLGPRRHODLEOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62O11P2/c1-52(2,3)41-27-32(57-13)23-37(47(41)62-67-61-45-22-21-31-19-17-18-20-36(31)46(45)51(56)66-67)38-24-33(58-14)28-42(53(4,5)6)48(38)63-68-64-49-39(25-34(59-15)29-43(49)54(7,8)9)40-26-35(60-16)30-44(50(40)65-68)55(10,11)12/h17-30H,1-16H3.
What are the key properties of 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one?
3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one has a molecular weight of 961.04 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]benzo[f][1,3,2]benzodioxaphosphinin-1-one is sourced from PubChem (CID 88856868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).