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

C46H69O4P — CID 87350260

IUPAC2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C46H69O4P/c1-41(2,3)32-25-30-24-31-26-33(42(4,5)6)28-37(46(16,17)18)40(31)50-51(49-39(30)36(27-32)45(13,14)15)48-21-19-20-29-22-34(43(7,8)9)38(47)35(23-29)44(10,11)12/h22-23,25-28,47H,19-21,24H2,1-18H3
InChIKeyXXCIUTJTVGKDDA-UHFFFAOYSA-N
MW717.03 g/mol
LogP13.42
Rot. Bonds5

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

2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol (PubChem CID 87350260) has the molecular formula C46H69O4P and a molecular weight of 717.03 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
PubChem CID87350260
Molecular FormulaC46H69O4P
Molecular Weight717.03 g/mol
Exact Mass716.49
IUPAC Name2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C46H69O4P/c1-41(2,3)32-25-30-24-31-26-33(42(4,5)6)28-37(46(16,17)18)40(31)50-51(49-39(30)36(27-32)45(13,14)15)48-21-19-20-29-22-34(43(7,8)9)38(47)35(23-29)44(10,11)12/h22-23,25-28,47H,19-21,24H2,1-18H3
InChIKeyXXCIUTJTVGKDDA-UHFFFAOYSA-N
XLogP13.42
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.03
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358505
2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 139605738
1,3,7,9-tetratert-butyl-11-(2,2,2-trifluoroethoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 15181508
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497
octane;1,3,7,9-tetratert-butyl-11-hydroxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 162248631
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
4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11135572
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
1,3,7,9-tetratert-butyl-11-(6-methylheptoxy)-5,12-dihydrobenzo[d][1,2]benzoxaphosphocine
CID 152582969
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 22709132
4-butyl-2,6-ditert-butylphenol
CID 158079570
2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol (CID 87350260) is 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.
What is the InChIKey of 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol?
The InChIKey is XXCIUTJTVGKDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69O4P/c1-41(2,3)32-25-30-24-31-26-33(42(4,5)6)28-37(46(16,17)18)40(31)50-51(49-39(30)36(27-32)45(13,14)15)48-21-19-20-29-22-34(43(7,8)9)38(47)35(23-29)44(10,11)12/h22-23,25-28,47H,19-21,24H2,1-18H3.
What are the key properties of 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol?
2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol has a molecular weight of 717.03 g/mol, XLogP of 13.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol is sourced from PubChem (CID 87350260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).