(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate

C33H19F5N2O2 — CID 59838658

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C33H19F5N2O2/c34-25-26(35)28(37)31(29(38)27(25)36)42-32(41)30-23-18-10-11-19-24(23)40(39-30)33(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
InChIKeyIZGOUIMMJPICAF-UHFFFAOYSA-N
MW570.52 g/mol
LogP7.79
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate (PubChem CID 59838658) has the molecular formula C33H19F5N2O2 and a molecular weight of 570.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate
PubChem CID59838658
Molecular FormulaC33H19F5N2O2
Molecular Weight570.52 g/mol
Exact Mass570.14
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C33H19F5N2O2/c34-25-26(35)28(37)31(29(38)27(25)36)42-32(41)30-23-18-10-11-19-24(23)40(39-30)33(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
InChIKeyIZGOUIMMJPICAF-UHFFFAOYSA-N
XLogP7.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate (CID 59838658) is (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate?
The InChIKey is IZGOUIMMJPICAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F5N2O2/c34-25-26(35)28(37)31(29(38)27(25)36)42-32(41)30-23-18-10-11-19-24(23)40(39-30)33(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate has a molecular weight of 570.52 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate is sourced from PubChem (CID 59838658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).