[2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite

C27H32O5P2 — CID 139373130

IUPAC[2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1OP(O)O
InChIInChI=1S/C27H32O5P2/c1-26(2,3)21-15-18(16-22(27(4,5)6)25(21)31-33(28)29)17-34(30)24-14-10-8-12-20(24)19-11-7-9-13-23(19)32-34/h7-16,28-29H,17H2,1-6H3
InChIKeyHGYGFFMTRZURGF-UHFFFAOYSA-N
MW498.50 g/mol
LogP7.03
Rot. Bonds4

About [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite

[2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite (PubChem CID 139373130) has the molecular formula C27H32O5P2 and a molecular weight of 498.50 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite
PubChem CID139373130
Molecular FormulaC27H32O5P2
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name[2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1OP(O)O
InChIInChI=1S/C27H32O5P2/c1-26(2,3)21-15-18(16-22(27(4,5)6)25(21)31-33(28)29)17-34(30)24-14-10-8-12-20(24)19-11-7-9-13-23(19)32-34/h7-16,28-29H,17H2,1-6H3
InChIKeyHGYGFFMTRZURGF-UHFFFAOYSA-N
XLogP7.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite?
The IUPAC name of [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite (CID 139373130) is [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite.
What is the SMILES notation for [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite?
The canonical SMILES for [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite is CC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1OP(O)O.
What is the InChIKey of [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite?
The InChIKey is HGYGFFMTRZURGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5P2/c1-26(2,3)21-15-18(16-22(27(4,5)6)25(21)31-33(28)29)17-34(30)24-14-10-8-12-20(24)19-11-7-9-13-23(19)32-34/h7-16,28-29H,17H2,1-6H3.
What are the key properties of [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite?
[2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite has a molecular weight of 498.50 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 139373130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).