11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C23H17Cl6O4P — CID 10393810

IUPAC11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1ccc(OP2(=O)Oc3c(Cl)cc(Cl)c(Cl)c3Cc3c(Cl)c(Cl)cc(Cl)c3O2)cc1
InChIInChI=1S/C23H17Cl6O4P/c1-23(2,3)11-4-6-12(7-5-11)31-34(30)32-21-13(19(28)15(24)9-17(21)26)8-14-20(29)16(25)10-18(27)22(14)33-34/h4-7,9-10H,8H2,1-3H3
InChIKeyYRFFBDNNYILKKY-UHFFFAOYSA-N
MW601.08 g/mol
LogP10.45
Rot. Bonds2

About 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 10393810) has the molecular formula C23H17Cl6O4P and a molecular weight of 601.08 g/mol. Its IUPAC name is 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID10393810
Molecular FormulaC23H17Cl6O4P
Molecular Weight601.08 g/mol
Exact Mass597.90
IUPAC Name11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1ccc(OP2(=O)Oc3c(Cl)cc(Cl)c(Cl)c3Cc3c(Cl)c(Cl)cc(Cl)c3O2)cc1
InChIInChI=1S/C23H17Cl6O4P/c1-23(2,3)11-4-6-12(7-5-11)31-34(30)32-21-13(19(28)15(24)9-17(21)26)8-14-20(29)16(25)10-18(27)22(14)33-34/h4-7,9-10H,8H2,1-3H3
InChIKeyYRFFBDNNYILKKY-UHFFFAOYSA-N
XLogP10.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 10393810) is 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CC(C)(C)c1ccc(OP2(=O)Oc3c(Cl)cc(Cl)c(Cl)c3Cc3c(Cl)c(Cl)cc(Cl)c3O2)cc1.
What is the InChIKey of 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is YRFFBDNNYILKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl6O4P/c1-23(2,3)11-4-6-12(7-5-11)31-34(30)32-21-13(19(28)15(24)9-17(21)26)8-14-20(29)16(25)10-18(27)22(14)33-34/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 601.08 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butylphenoxy)-1,3,4,6,7,9-hexachloro-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 10393810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).