4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)

C38H36F6IrN8+ — CID 140880041

IUPAC4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)
SMILESC[n+]1[n-]c(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.Cn1nc(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.[Ir+3]
InChIInChI=1S/2C19H18F3N4.Ir/c2*1-18(2,3)15-10-13(14-11-16(19(20,21)22)26(4)25-14)23-17(24-15)12-8-6-5-7-9-12;/h2*5-8,10-11H,1-4H3;/q2*-1;+3
InChIKeyHXUMZVOJAXRLEQ-UHFFFAOYSA-N
MW910.97 g/mol
LogP8.37
Rot. Bonds4

About 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)

4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) (PubChem CID 140880041) has the molecular formula C38H36F6IrN8+ and a molecular weight of 910.97 g/mol. Its IUPAC name is 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+).

Molecular Properties

Compound Name4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)
PubChem CID140880041
Molecular FormulaC38H36F6IrN8+
Molecular Weight910.97 g/mol
Exact Mass911.26
IUPAC Name4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)
SMILESC[n+]1[n-]c(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.Cn1nc(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.[Ir+3]
InChIInChI=1S/2C19H18F3N4.Ir/c2*1-18(2,3)15-10-13(14-11-16(19(20,21)22)26(4)25-14)23-17(24-15)12-8-6-5-7-9-12;/h2*5-8,10-11H,1-4H3;/q2*-1;+3
InChIKeyHXUMZVOJAXRLEQ-UHFFFAOYSA-N
XLogP8.37
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.97
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

C83H66F42N31Ag7
CID 139181961
2-[Bis[6-(2,4-difluorobenzene-6-id-1-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]methyl]-6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(platinum(2+))
CID 58756128
3,5-Dimethyl-1-phenylpyrazole;3,5-dimethyl-2-phenylpyrazol-2-ium-1-ide;iridium;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58855106
Iridium;1-phenylpyrazole;2-phenylpyrazol-2-ium-1-ide;2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58855107
Bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58898664
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729591
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729599
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
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775464
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775499
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775502
4-tert-butyl-2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;4-tert-butyl-2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidine;iridium(3+)
CID 140880055

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?
The IUPAC name of 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) (CID 140880041) is 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+).
What is the SMILES notation for 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?
The canonical SMILES for 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) is C[n+]1[n-]c(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.Cn1nc(-c2cc(C(C)(C)C)nc(-c3[c-]cccc3)n2)cc1C(F)(F)F.[Ir+3].
What is the InChIKey of 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?
The InChIKey is HXUMZVOJAXRLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18F3N4.Ir/c2*1-18(2,3)15-10-13(14-11-16(19(20,21)22)26(4)25-14)23-17(24-15)12-8-6-5-7-9-12;/h2*5-8,10-11H,1-4H3;/q2*-1;+3.
What are the key properties of 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+)?
4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) has a molecular weight of 910.97 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[2-methyl-3-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]-2-phenylpyrimidine;4-tert-butyl-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylpyrimidine;iridium(3+) is sourced from PubChem (CID 140880041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).