4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide

C14H2Br2F5OPS2 — CID 102283025

IUPAC4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
SMILESO=P1(c2c(F)c(F)c(F)c(F)c2F)c2cc(Br)sc2-c2sc(Br)cc21
InChIInChI=1S/C14H2Br2F5OPS2/c15-5-1-3-13(24-5)14-4(2-6(16)25-14)23(3,22)12-10(20)8(18)7(17)9(19)11(12)21/h1-2H
InChIKeyDMTYPAJOHAWQMK-UHFFFAOYSA-N
MW536.08 g/mol
LogP5.65
Rot. Bonds1

About 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide

4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide (PubChem CID 102283025) has the molecular formula C14H2Br2F5OPS2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide.

Molecular Properties

Compound Name4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
PubChem CID102283025
Molecular FormulaC14H2Br2F5OPS2
Molecular Weight536.08 g/mol
Exact Mass533.76
IUPAC Name4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide
SMILESO=P1(c2c(F)c(F)c(F)c(F)c2F)c2cc(Br)sc2-c2sc(Br)cc21
InChIInChI=1S/C14H2Br2F5OPS2/c15-5-1-3-13(24-5)14-4(2-6(16)25-14)23(3,22)12-10(20)8(18)7(17)9(19)11(12)21/h1-2H
InChIKeyDMTYPAJOHAWQMK-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The IUPAC name of 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide (CID 102283025) is 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide.
What is the SMILES notation for 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The canonical SMILES for 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide is O=P1(c2c(F)c(F)c(F)c(F)c2F)c2cc(Br)sc2-c2sc(Br)cc21.
What is the InChIKey of 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
The InChIKey is DMTYPAJOHAWQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2Br2F5OPS2/c15-5-1-3-13(24-5)14-4(2-6(16)25-14)23(3,22)12-10(20)8(18)7(17)9(19)11(12)21/h1-2H.
What are the key properties of 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide?
4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide has a molecular weight of 536.08 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dibromo-7-(2,3,4,5,6-pentafluorophenyl)-3,11-dithia-7λ5-phosphatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7-oxide is sourced from PubChem (CID 102283025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).