1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane

C41H59NO5P2 — CID 19742186

IUPAC1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
SMILESCc1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C41H59NO5P2/c1-28-20-31(37(3,4)5)35(32(21-28)38(6,7)8)46-48-42(24-30-18-16-15-17-19-30)41(25-43-48)26-44-49(45-27-41)47-36-33(39(9,10)11)22-29(2)23-34(36)40(12,13)14/h15-23H,24-27H2,1-14H3
InChIKeyBQMKPTZWUKTDLE-UHFFFAOYSA-N
MW707.87 g/mol
LogP11.72
Rot. Bonds6

About 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane

1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane (PubChem CID 19742186) has the molecular formula C41H59NO5P2 and a molecular weight of 707.87 g/mol. Its IUPAC name is 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane.

Molecular Properties

Compound Name1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
PubChem CID19742186
Molecular FormulaC41H59NO5P2
Molecular Weight707.87 g/mol
Exact Mass707.39
IUPAC Name1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
SMILESCc1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C41H59NO5P2/c1-28-20-31(37(3,4)5)35(32(21-28)38(6,7)8)46-48-42(24-30-18-16-15-17-19-30)41(25-43-48)26-44-49(45-27-41)47-36-33(39(9,10)11)22-29(2)23-34(36)40(12,13)14/h15-23H,24-27H2,1-14H3
InChIKeyBQMKPTZWUKTDLE-UHFFFAOYSA-N
XLogP11.72
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
The IUPAC name of 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane (CID 19742186) is 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane.
What is the SMILES notation for 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
The canonical SMILES for 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane is Cc1cc(C(C)(C)C)c(OP2OCC3(CO2)COP(Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
The InChIKey is BQMKPTZWUKTDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59NO5P2/c1-28-20-31(37(3,4)5)35(32(21-28)38(6,7)8)46-48-42(24-30-18-16-15-17-19-30)41(25-43-48)26-44-49(45-27-41)47-36-33(39(9,10)11)22-29(2)23-34(36)40(12,13)14/h15-23H,24-27H2,1-14H3.
What are the key properties of 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane has a molecular weight of 707.87 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,8-bis(2,6-ditert-butyl-4-methylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane is sourced from PubChem (CID 19742186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).