2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine

C36H27F6N3 — CID 59346181

IUPAC2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
SMILESCC(C)(C)c1nc2c(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccnc2n1-c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C36H27F6N3/c1-34(2,3)33-44-31-28(24-14-16-26(22-10-6-4-7-11-22)29(20-24)35(37,38)39)18-19-43-32(31)45(33)25-15-17-27(23-12-8-5-9-13-23)30(21-25)36(40,41)42/h4-21H,1-3H3
InChIKeyNYYDHJXKYLODAD-UHFFFAOYSA-N
MW615.62 g/mol
LogP10.76
Rot. Bonds4

About 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine

2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine (PubChem CID 59346181) has the molecular formula C36H27F6N3 and a molecular weight of 615.62 g/mol. Its IUPAC name is 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
PubChem CID59346181
Molecular FormulaC36H27F6N3
Molecular Weight615.62 g/mol
Exact Mass615.21
IUPAC Name2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
SMILESCC(C)(C)c1nc2c(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccnc2n1-c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C36H27F6N3/c1-34(2,3)33-44-31-28(24-14-16-26(22-10-6-4-7-11-22)29(20-24)35(37,38)39)18-19-43-32(31)45(33)25-15-17-27(23-12-8-5-9-13-23)30(21-25)36(40,41)42/h4-21H,1-3H3
InChIKeyNYYDHJXKYLODAD-UHFFFAOYSA-N
XLogP10.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine (CID 59346181) is 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine is CC(C)(C)c1nc2c(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccnc2n1-c1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine?
The InChIKey is NYYDHJXKYLODAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F6N3/c1-34(2,3)33-44-31-28(24-14-16-26(22-10-6-4-7-11-22)29(20-24)35(37,38)39)18-19-43-32(31)45(33)25-15-17-27(23-12-8-5-9-13-23)30(21-25)36(40,41)42/h4-21H,1-3H3.
What are the key properties of 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine?
2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine has a molecular weight of 615.62 g/mol, XLogP of 10.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 59346181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).