2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol

C52H73O4P — CID 139724522

IUPAC2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(Oc1c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C52H73O4P/c1-31-21-34-26-35-22-32(2)24-41(51(15,16)17)45(35)55-57(54-44(34)40(23-31)50(12,13)14)56-46-36(28-38(48(6,7)8)30-42(46)52(18,19)20)25-33-27-37(47(3,4)5)29-39(43(33)53)49(9,10)11/h21-24,27-30,53H,25-26H2,1-20H3
InChIKeyZGQOMFKRWYDBEG-UHFFFAOYSA-N
MW793.13 g/mol
LogP15.05
Rot. Bonds4

About 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol

2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol (PubChem CID 139724522) has the molecular formula C52H73O4P and a molecular weight of 793.13 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
PubChem CID139724522
Molecular FormulaC52H73O4P
Molecular Weight793.13 g/mol
Exact Mass792.52
IUPAC Name2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(Oc1c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C52H73O4P/c1-31-21-34-26-35-22-32(2)24-41(51(15,16)17)45(35)55-57(54-44(34)40(23-31)50(12,13)14)56-46-36(28-38(48(6,7)8)30-42(46)52(18,19)20)25-33-27-37(47(3,4)5)29-39(43(33)53)49(9,10)11/h21-24,27-30,53H,25-26H2,1-20H3
InChIKeyZGQOMFKRWYDBEG-UHFFFAOYSA-N
XLogP15.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.13
LogP ≤ 515.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol (CID 139724522) is 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol is Cc1cc2c(c(C(C)(C)C)c1)OP(Oc1c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?
The InChIKey is ZGQOMFKRWYDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73O4P/c1-31-21-34-26-35-22-32(2)24-41(51(15,16)17)45(35)55-57(54-44(34)40(23-31)50(12,13)14)56-46-36(28-38(48(6,7)8)30-42(46)52(18,19)20)25-33-27-37(47(3,4)5)29-39(43(33)53)49(9,10)11/h21-24,27-30,53H,25-26H2,1-20H3.
What are the key properties of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol has a molecular weight of 793.13 g/mol, XLogP of 15.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol is sourced from PubChem (CID 139724522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).