6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine

C59H86O6P2 — CID 16756577

IUPAC6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(Oc1c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3OP3OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)cc(C(C)(C)C)cc1C(C)(C)C)OC2
InChIInChI=1S/C59H86O6P2/c1-52(2,3)40-26-36(48(44(30-40)56(13,14)15)62-66-60-34-38-28-42(54(7,8)9)32-46(50(38)64-66)58(19,20)21)25-37-27-41(53(4,5)6)31-45(57(16,17)18)49(37)63-67-61-35-39-29-43(55(10,11)12)33-47(51(39)65-67)59(22,23)24/h26-33H,25,34-35H2,1-24H3
InChIKeyKRHIOJBKOBRBMO-UHFFFAOYSA-N
MW953.28 g/mol
LogP18.09
Rot. Bonds6

About 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine

6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine (PubChem CID 16756577) has the molecular formula C59H86O6P2 and a molecular weight of 953.28 g/mol. Its IUPAC name is 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine.

Molecular Properties

Compound Name6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine
PubChem CID16756577
Molecular FormulaC59H86O6P2
Molecular Weight953.28 g/mol
Exact Mass952.59
IUPAC Name6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(Oc1c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3OP3OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)cc(C(C)(C)C)cc1C(C)(C)C)OC2
InChIInChI=1S/C59H86O6P2/c1-52(2,3)40-26-36(48(44(30-40)56(13,14)15)62-66-60-34-38-28-42(54(7,8)9)32-46(50(38)64-66)58(19,20)21)25-37-27-41(53(4,5)6)31-45(57(16,17)18)49(37)63-67-61-35-39-29-43(55(10,11)12)33-47(51(39)65-67)59(22,23)24/h26-33H,25,34-35H2,1-24H3
InChIKeyKRHIOJBKOBRBMO-UHFFFAOYSA-N
XLogP18.09
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.28
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine?
The IUPAC name of 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine (CID 16756577) is 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine.
What is the SMILES notation for 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine?
The canonical SMILES for 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(Oc1c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3OP3OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)cc(C(C)(C)C)cc1C(C)(C)C)OC2.
What is the InChIKey of 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine?
The InChIKey is KRHIOJBKOBRBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H86O6P2/c1-52(2,3)40-26-36(48(44(30-40)56(13,14)15)62-66-60-34-38-28-42(54(7,8)9)32-46(50(38)64-66)58(19,20)21)25-37-27-41(53(4,5)6)31-45(57(16,17)18)49(37)63-67-61-35-39-29-43(55(10,11)12)33-47(51(39)65-67)59(22,23)24/h26-33H,25,34-35H2,1-24H3.
What are the key properties of 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine?
6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine has a molecular weight of 953.28 g/mol, XLogP of 18.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine is sourced from PubChem (CID 16756577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).