4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile

C27H17FIN3 — CID 23070112

IUPAC4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile
SMILESN#Cc1ccc2c(c(I)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C27H17FIN3/c28-25-19(18-30)16-17-23-24(25)26(29)31-32(23)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H
InChIKeySGZHNAYGTKUCKX-UHFFFAOYSA-N
MW529.36 g/mol
LogP6.49
Rot. Bonds4

About 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile

4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile (PubChem CID 23070112) has the molecular formula C27H17FIN3 and a molecular weight of 529.36 g/mol. Its IUPAC name is 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile.

Molecular Properties

Compound Name4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile
PubChem CID23070112
Molecular FormulaC27H17FIN3
Molecular Weight529.36 g/mol
Exact Mass529.05
IUPAC Name4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile
SMILESN#Cc1ccc2c(c(I)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C27H17FIN3/c28-25-19(18-30)16-17-23-24(25)26(29)31-32(23)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H
InChIKeySGZHNAYGTKUCKX-UHFFFAOYSA-N
XLogP6.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.36
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-Fluorophenyl)indazol-5-yl]benzonitrile
CID 46830507
1,3-diphenyl-1H-indazole
CID 12857750
1-(4-Fluorophenyl)-5-phenylindazole
CID 46830503
4-[1-(4-Fluorophenyl)indazol-5-yl]benzonitrile
CID 46830796
1-(4-Fluorophenyl)-5-(3-methylphenyl)indazole
CID 46830798
1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-3-vinyl-4,5,6,7-tetrahydro-1H-indazole
CID 44319760
1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonitrile
CID 44319820
4,5,6,7-Tetrafluoro-1,3-diphenyl-1H-indazole
CID 830139
3-[1-(4-Fluorophenyl)indazol-5-yl]benzonitrile
CID 46830795
2,3-Diphenyl-2H-indazole
CID 13040235
4-[5-(2-Phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzonitrile
CID 85988534
{4-[5-(2-Phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-phenyl}-acetonitrile
CID 86650054

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
The IUPAC name of 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile (CID 23070112) is 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile.
What is the SMILES notation for 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
The canonical SMILES for 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile is N#Cc1ccc2c(c(I)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
The InChIKey is SGZHNAYGTKUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FIN3/c28-25-19(18-30)16-17-23-24(25)26(29)31-32(23)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H.
What are the key properties of 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile has a molecular weight of 529.36 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-iodo-1-tritylindazole-5-carbonitrile is sourced from PubChem (CID 23070112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).