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

C39H55NO5P2 — CID 19742179

IUPAC1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
SMILESCC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C39H55NO5P2/c1-35(2,3)29-18-20-33(31(22-29)37(7,8)9)44-46-40(24-28-16-14-13-15-17-28)39(25-41-46)26-42-47(43-27-39)45-34-21-19-30(36(4,5)6)23-32(34)38(10,11)12/h13-23H,24-27H2,1-12H3
InChIKeyILWYFXDGQZMLDW-UHFFFAOYSA-N
MW679.82 g/mol
LogP11.11
Rot. Bonds6

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

1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane (PubChem CID 19742179) has the molecular formula C39H55NO5P2 and a molecular weight of 679.82 g/mol. Its IUPAC name is 1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane.

Molecular Properties

Compound Name1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
PubChem CID19742179
Molecular FormulaC39H55NO5P2
Molecular Weight679.82 g/mol
Exact Mass679.36
IUPAC Name1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
SMILESCC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C39H55NO5P2/c1-35(2,3)29-18-20-33(31(22-29)37(7,8)9)44-46-40(24-28-16-14-13-15-17-28)39(25-41-46)26-42-47(43-27-39)45-34-21-19-30(36(4,5)6)23-32(34)38(10,11)12/h13-23H,24-27H2,1-12H3
InChIKeyILWYFXDGQZMLDW-UHFFFAOYSA-N
XLogP11.11
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 511.11
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(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
The IUPAC name of 1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane (CID 19742179) is 1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane.
What is the SMILES notation for 1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
The canonical SMILES for 1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane is CC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)N3Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
The InChIKey is ILWYFXDGQZMLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO5P2/c1-35(2,3)29-18-20-33(31(22-29)37(7,8)9)44-46-40(24-28-16-14-13-15-17-28)39(25-41-46)26-42-47(43-27-39)45-34-21-19-30(36(4,5)6)23-32(34)38(10,11)12/h13-23H,24-27H2,1-12H3.
What are the key properties of 1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane?
1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane has a molecular weight of 679.82 g/mol, XLogP of 11.11, 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(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane is sourced from PubChem (CID 19742179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).