bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)

C64H64F8Ir2N12-8 — CID 140888122

IUPACbis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)
SMILESCC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(C(C)(C)C)n2)cc1.CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(C(C)(C)C)n2)cc1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.[Ir].[Ir]
InChIInChI=1S/2C22H23F3N4.2C10H9FN2.2Ir/c2*1-20(2,3)14-9-7-13(8-10-14)19-26-15(11-17(27-19)21(4,5)6)16-12-18(29-28-16)22(23,24)25;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*7,9-12H,1-6H3;2*2-4,6-8H,1H3;;/q4*-2;;
InChIKeyXGJYDNLRGXCICU-UHFFFAOYSA-N
MW1537.72 g/mol
LogP15.08
Rot. Bonds6

About bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)

bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) (PubChem CID 140888122) has the molecular formula C64H64F8Ir2N12-8 and a molecular weight of 1537.72 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium).

Molecular Properties

Compound Namebis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)
PubChem CID140888122
Molecular FormulaC64H64F8Ir2N12-8
Molecular Weight1537.72 g/mol
Exact Mass1538.46
IUPAC Namebis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)
SMILESCC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(C(C)(C)C)n2)cc1.CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(C(C)(C)C)n2)cc1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.[Ir].[Ir]
InChIInChI=1S/2C22H23F3N4.2C10H9FN2.2Ir/c2*1-20(2,3)14-9-7-13(8-10-14)19-26-15(11-17(27-19)21(4,5)6)16-12-18(29-28-16)22(23,24)25;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*7,9-12H,1-6H3;2*2-4,6-8H,1H3;;/q4*-2;;
InChIKeyXGJYDNLRGXCICU-UHFFFAOYSA-N
XLogP15.08
TPSA118.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001537.72
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) 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

1-[(5-Fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58567818
Bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58567834
1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567864
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);5-(5-pyridin-2-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)-2-(trifluoromethyl)pyridine
CID 59167574
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
1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-3-methyl-2H-benzimidazol-1-ium-2-ide;iridium;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59757588
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

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
The IUPAC name of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) (CID 140888122) is bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium).
What is the SMILES notation for bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
The canonical SMILES for bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) is CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(C(C)(C)C)n2)cc1.CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(C(C)(C)C)n2)cc1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.[Ir].[Ir].
What is the InChIKey of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
The InChIKey is XGJYDNLRGXCICU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23F3N4.2C10H9FN2.2Ir/c2*1-20(2,3)14-9-7-13(8-10-14)19-26-15(11-17(27-19)21(4,5)6)16-12-18(29-28-16)22(23,24)25;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*7,9-12H,1-6H3;2*2-4,6-8H,1H3;;/q4*-2;;.
What are the key properties of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium)?
bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) has a molecular weight of 1537.72 g/mol, XLogP of 15.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium) is sourced from PubChem (CID 140888122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).