1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium

C33H52O3P+ — CID 172837734

IUPAC1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
SMILESCCCCCCCCC[P+]1(O)Oc2c(cc(C)cc2C(C)(C)C)C(C)c2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C33H52O3P/c1-11-12-13-14-15-16-17-18-37(34)35-30-26(19-23(2)21-28(30)32(5,6)7)25(4)27-20-24(3)22-29(31(27)36-37)33(8,9)10/h19-22,25,34H,11-18H2,1-10H3/q+1
InChIKeyXNXKTONTVCWYBI-UHFFFAOYSA-N
MW527.75 g/mol
LogP10.33
Rot. Bonds8

About 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium

1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium (PubChem CID 172837734) has the molecular formula C33H52O3P+ and a molecular weight of 527.75 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium.

Molecular Properties

Compound Name1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
PubChem CID172837734
Molecular FormulaC33H52O3P+
Molecular Weight527.75 g/mol
Exact Mass527.36
IUPAC Name1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
SMILESCCCCCCCCC[P+]1(O)Oc2c(cc(C)cc2C(C)(C)C)C(C)c2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C33H52O3P/c1-11-12-13-14-15-16-17-18-37(34)35-30-26(19-23(2)21-28(30)32(5,6)7)25(4)27-20-24(3)22-29(31(27)36-37)33(8,9)10/h19-22,25,34H,11-18H2,1-10H3/q+1
InChIKeyXNXKTONTVCWYBI-UHFFFAOYSA-N
XLogP10.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
The IUPAC name of 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium (CID 172837734) is 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium.
What is the SMILES notation for 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
The canonical SMILES for 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium is CCCCCCCCC[P+]1(O)Oc2c(cc(C)cc2C(C)(C)C)C(C)c2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
The InChIKey is XNXKTONTVCWYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O3P/c1-11-12-13-14-15-16-17-18-37(34)35-30-26(19-23(2)21-28(30)32(5,6)7)25(4)27-20-24(3)22-29(31(27)36-37)33(8,9)10/h19-22,25,34H,11-18H2,1-10H3/q+1.
What are the key properties of 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium has a molecular weight of 527.75 g/mol, XLogP of 10.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-hydroxy-3,5,7-trimethyl-11-nonyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium is sourced from PubChem (CID 172837734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).