4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C47H44F6IrN7 — CID 140686157

IUPAC4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCc1nc(-c2[c-]ccc(CCc3ccc(CCc4ccnc(-c5[c-]cc(C(F)(F)F)cc5)c4)cc3)c2)n(C)n1.[Ir+3]
InChIInChI=1S/C34H31F3N4.C13H13F3N3.Ir/c1-3-5-32-39-33(41(2)40-32)29-7-4-6-26(22-29)14-12-24-8-10-25(11-9-24)13-15-27-20-21-38-31(23-27)28-16-18-30(19-17-28)34(35,36)37;1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;/h4,6,8-11,16,18-23H,3,5,12-15H2,1-2H3;4-7H,1-3H3;/q-2;-1;+3
InChIKeyPMCIXCVGJRYZML-UHFFFAOYSA-N
MW1013.12 g/mol
LogP11.10
Rot. Bonds11

About 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 140686157) has the molecular formula C47H44F6IrN7 and a molecular weight of 1013.12 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID140686157
Molecular FormulaC47H44F6IrN7
Molecular Weight1013.12 g/mol
Exact Mass1013.32
IUPAC Name4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCc1nc(-c2[c-]ccc(CCc3ccc(CCc4ccnc(-c5[c-]cc(C(F)(F)F)cc5)c4)cc3)c2)n(C)n1.[Ir+3]
InChIInChI=1S/C34H31F3N4.C13H13F3N3.Ir/c1-3-5-32-39-33(41(2)40-32)29-7-4-6-26(22-29)14-12-24-8-10-25(11-9-24)13-15-27-20-21-38-31(23-27)28-16-18-30(19-17-28)34(35,36)37;1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;/h4,6,8-11,16,18-23H,3,5,12-15H2,1-2H3;4-7H,1-3H3;/q-2;-1;+3
InChIKeyPMCIXCVGJRYZML-UHFFFAOYSA-N
XLogP11.10
TPSA83.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.12
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine with MolForge

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Related Compounds

PF-04981517
CID 71315139
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine
CID 168269448
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 168285856
(+/-)-2-methyl-6-phenyl-5-{4-[3-(5-pyridin-2-yl-1H-[1,2,4]triazol-3-yl)-pyrrolidin-1-ylmethyl]-phenyl}-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68750327
4-[4-[5-[2-(4-Fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine
CID 118032878
US10131670, Example 57
CID 134608150
US10131670, Example 59
CID 134608165
US10131670, Example 63
CID 134608183
US10131670, Example 61
CID 134608241
1-[[4-[1-Methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(2-propan-2-ylpyridin-3-yl)pyrazolo[3,4-d]pyrimidine
CID 151560923
4-[3-(4-fluorophenyl)pyrrolidin-1-yl]-1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidine
CID 70713649
1,6-dimethyl-4-[3-methyl-1-[(4-pyrrolidin-1-yl-1-bicyclo[2.2.2]octanyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]pyrazolo[3,4-b]pyridine
CID 134330524

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 140686157) is 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCc1nc(-c2[c-]ccc(CCc3ccc(CCc4ccnc(-c5[c-]cc(C(F)(F)F)cc5)c4)cc3)c2)n(C)n1.[Ir+3].
What is the InChIKey of 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is PMCIXCVGJRYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4.C13H13F3N3.Ir/c1-3-5-32-39-33(41(2)40-32)29-7-4-6-26(22-29)14-12-24-8-10-25(11-9-24)13-15-27-20-21-38-31(23-27)28-16-18-30(19-17-28)34(35,36)37;1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;/h4,6,8-11,16,18-23H,3,5,12-15H2,1-2H3;4-7H,1-3H3;/q-2;-1;+3.
What are the key properties of 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1013.12 g/mol, XLogP of 11.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium(3+);4-[2-[4-[2-[3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 140686157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).