2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol

C34H54O8P2 — CID 122446939

IUPAC2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CP2(=O)OCCOP(=O)(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)OCCO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H54O8P2/c1-31(2,3)25-17-23(18-26(29(25)35)32(4,5)6)21-43(37)39-13-15-41-44(38,42-16-14-40-43)22-24-19-27(33(7,8)9)30(36)28(20-24)34(10,11)12/h17-20,35-36H,13-16,21-22H2,1-12H3
InChIKeyXKPNXNIHAAVUNE-UHFFFAOYSA-N
MW652.75 g/mol
LogP9.45
Rot. Bonds4

About 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol

2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol (PubChem CID 122446939) has the molecular formula C34H54O8P2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol
PubChem CID122446939
Molecular FormulaC34H54O8P2
Molecular Weight652.75 g/mol
Exact Mass652.33
IUPAC Name2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CP2(=O)OCCOP(=O)(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)OCCO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H54O8P2/c1-31(2,3)25-17-23(18-26(29(25)35)32(4,5)6)21-43(37)39-13-15-41-44(38,42-16-14-40-43)22-24-19-27(33(7,8)9)30(36)28(20-24)34(10,11)12/h17-20,35-36H,13-16,21-22H2,1-12H3
InChIKeyXKPNXNIHAAVUNE-UHFFFAOYSA-N
XLogP9.45
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol with MolForge

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
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CID 751703
2,6-ditert-butyl-4-[(2,6-dimethylmorpholin-4-yl)methyl]phenol
CID 3537388
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2,6-ditert-butyl-4-(trimethylsilyloxymethyl)phenol
CID 18406218
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
calcium bis(1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonic acid)
CID 87740923
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol (CID 122446939) is 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol is CC(C)(C)c1cc(CP2(=O)OCCOP(=O)(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)OCCO2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol?
The InChIKey is XKPNXNIHAAVUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O8P2/c1-31(2,3)25-17-23(18-26(29(25)35)32(4,5)6)21-43(37)39-13-15-41-44(38,42-16-14-40-43)22-24-19-27(33(7,8)9)30(36)28(20-24)34(10,11)12/h17-20,35-36H,13-16,21-22H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol?
2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol has a molecular weight of 652.75 g/mol, XLogP of 9.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[7-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,7-dioxo-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecan-2-yl]methyl]phenol is sourced from PubChem (CID 122446939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).