ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

C34H23F6NO2 — CID 135029727

IUPACethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3)cc2)c1C(F)(F)F
InChIInChI=1S/C34H23F6NO2/c1-2-43-32(42)30-29(33(35,36)37)27(25-17-13-23(14-18-25)21-9-5-3-6-10-21)28(31(41-30)34(38,39)40)26-19-15-24(16-20-26)22-11-7-4-8-12-22/h3-20H,2H2,1H3
InChIKeyZSKBWKSHDNOINC-UHFFFAOYSA-N
MW591.55 g/mol
LogP9.96
Rot. Bonds6

About ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 135029727) has the molecular formula C34H23F6NO2 and a molecular weight of 591.55 g/mol. Its IUPAC name is ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
PubChem CID135029727
Molecular FormulaC34H23F6NO2
Molecular Weight591.55 g/mol
Exact Mass591.16
IUPAC Nameethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3)cc2)c1C(F)(F)F
InChIInChI=1S/C34H23F6NO2/c1-2-43-32(42)30-29(33(35,36)37)27(25-17-13-23(14-18-25)21-9-5-3-6-10-21)28(31(41-30)34(38,39)40)26-19-15-24(16-20-26)22-11-7-4-8-12-22/h3-20H,2H2,1H3
InChIKeyZSKBWKSHDNOINC-UHFFFAOYSA-N
XLogP9.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate with MolForge

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Related Compounds

Dibenzylpyridine-2,6-dicarboxylate
CID 708731
Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610
Ethyl 5-phenyl-3-propan-2-yl-6-(trifluoromethyl)pyridine-2-carboxylate
CID 12185225
Ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
CID 162410110
Ethyl 6-phenylpyridine-2-carboxylate
CID 14899386
Bis[(4-fluorophenyl)methyl] pyridine-2,6-dicarboxylate
CID 7473146
Methyl 4-(4-fluorophenyl)-1-phenylisoquinoline-3-carboxylate
CID 101877035
Methyl 4-methyl-1-phenyl-7-(trifluoromethyl)isoquinoline-3-carboxylate
CID 101877038
Ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 102239594
Methyl 4-methyl-5-phenyl-6-(trifluoromethyl)pyridine-2-carboxylate
CID 122402092
Methyl 2,6-bis(4-(trifluoromethyl)phenyl)isonicotinate
CID 134634052
Ethyl 4-[2,6-bis(trifluoromethyl)-4-pyridinyl]benzoate
CID 134847381

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (CID 135029727) is ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(C(F)(F)F)c(-c2ccc(-c3ccccc3)cc2)c(-c2ccc(-c3ccccc3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is ZSKBWKSHDNOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F6NO2/c1-2-43-32(42)30-29(33(35,36)37)27(25-17-13-23(14-18-25)21-9-5-3-6-10-21)28(31(41-30)34(38,39)40)26-19-15-24(16-20-26)22-11-7-4-8-12-22/h3-20H,2H2,1H3.
What are the key properties of ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 591.55 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 135029727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).