[4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium

C35H27F3N4OP+ — CID 58938127

IUPAC[4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium
SMILESCCOc1ccc(-c2cc3[nH]c(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C35H27F3N4OP/c1-2-43-32-19-18-24(20-28(32)35(36,37)38)29-21-30-34(31(22-39)40-29)42-33(41-30)23-44(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,23H2,1H3,(H,41,42)/q+1
InChIKeyKMLVZUTUCUCCLB-UHFFFAOYSA-N
MW607.60 g/mol
LogP7.41
Rot. Bonds8

About [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium

[4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium (PubChem CID 58938127) has the molecular formula C35H27F3N4OP+ and a molecular weight of 607.60 g/mol. Its IUPAC name is [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium
PubChem CID58938127
Molecular FormulaC35H27F3N4OP+
Molecular Weight607.60 g/mol
Exact Mass607.19
IUPAC Name[4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium
SMILESCCOc1ccc(-c2cc3[nH]c(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C35H27F3N4OP/c1-2-43-32-19-18-24(20-28(32)35(36,37)38)29-21-30-34(31(22-39)40-29)42-33(41-30)23-44(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,23H2,1H3,(H,41,42)/q+1
InChIKeyKMLVZUTUCUCCLB-UHFFFAOYSA-N
XLogP7.41
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium?
The IUPAC name of [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium (CID 58938127) is [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium?
The canonical SMILES for [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium is CCOc1ccc(-c2cc3[nH]c(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)nc3c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium?
The InChIKey is KMLVZUTUCUCCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N4OP/c1-2-43-32-19-18-24(20-28(32)35(36,37)38)29-21-30-34(31(22-39)40-29)42-33(41-30)23-44(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,23H2,1H3,(H,41,42)/q+1.
What are the key properties of [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium?
[4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium has a molecular weight of 607.60 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 58938127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).