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

C27H17FIN3 — CID 23070195

IUPAC6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile
SMILESN#Cc1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C27H17FIN3/c28-24-17-25-23(16-19(24)18-30)26(29)31-32(25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H
InChIKeyJBXUEFYWHUUDNR-UHFFFAOYSA-N
MW529.36 g/mol
LogP6.49
Rot. Bonds4

About 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile

6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile (PubChem CID 23070195) has the molecular formula C27H17FIN3 and a molecular weight of 529.36 g/mol. Its IUPAC name is 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile
PubChem CID23070195
Molecular FormulaC27H17FIN3
Molecular Weight529.36 g/mol
Exact Mass529.05
IUPAC Name6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile
SMILESN#Cc1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C27H17FIN3/c28-24-17-25-23(16-19(24)18-30)26(29)31-32(25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H
InChIKeyJBXUEFYWHUUDNR-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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
The IUPAC name of 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile (CID 23070195) is 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile.
What is the SMILES notation for 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
The canonical SMILES for 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile is N#Cc1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
The InChIKey is JBXUEFYWHUUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FIN3/c28-24-17-25-23(16-19(24)18-30)26(29)31-32(25)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 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile?
6-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 6-fluoro-3-iodo-1-tritylindazole-5-carbonitrile is sourced from PubChem (CID 23070195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).