7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide

C22H27O3P — CID 139761159

IUPAC7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(C)(C)c1cc(C2CCCCC2)cc2c1P(=O)(O)Oc1ccccc1-2
InChIInChI=1S/C22H27O3P/c1-22(2,3)19-14-16(15-9-5-4-6-10-15)13-18-17-11-7-8-12-20(17)25-26(23,24)21(18)19/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyJBJYYAXLZCGIKJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP5.90
Rot. Bonds1

About 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide

7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 139761159) has the molecular formula C22H27O3P and a molecular weight of 370.43 g/mol. Its IUPAC name is 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID139761159
Molecular FormulaC22H27O3P
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Name7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(C)(C)c1cc(C2CCCCC2)cc2c1P(=O)(O)Oc1ccccc1-2
InChIInChI=1S/C22H27O3P/c1-22(2,3)19-14-16(15-9-5-4-6-10-15)13-18-17-11-7-8-12-20(17)25-26(23,24)21(18)19/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyJBJYYAXLZCGIKJ-UHFFFAOYSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide (CID 139761159) is 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide is CC(C)(C)c1cc(C2CCCCC2)cc2c1P(=O)(O)Oc1ccccc1-2.
What is the InChIKey of 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is JBJYYAXLZCGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O3P/c1-22(2,3)19-14-16(15-9-5-4-6-10-15)13-18-17-11-7-8-12-20(17)25-26(23,24)21(18)19/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,23,24).
What are the key properties of 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide?
7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 370.43 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-9-cyclohexyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 139761159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).