3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium

C38H30F5IrN10-5 — CID 155645263

IUPAC3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-c3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C23H16F5N5.C15H14N5.Ir/c1-12-9-13(2)21(14(3)10-12)33(20-11-17(31-32-20)23(26,27)28)19-6-4-5-16(29-19)15-7-8-18(24)30-22(15)25;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-6,8-11H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyUQJQSWWENIPHBF-UHFFFAOYSA-N
MW913.93 g/mol
LogP8.03
Rot. Bonds6

About 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium (PubChem CID 155645263) has the molecular formula C38H30F5IrN10-5 and a molecular weight of 913.93 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium.

Molecular Properties

Compound Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium
PubChem CID155645263
Molecular FormulaC38H30F5IrN10-5
Molecular Weight913.93 g/mol
Exact Mass914.22
IUPAC Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-c3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C23H16F5N5.C15H14N5.Ir/c1-12-9-13(2)21(14(3)10-12)33(20-11-17(31-32-20)23(26,27)28)19-6-4-5-16(29-19)15-7-8-18(24)30-22(15)25;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-6,8-11H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyUQJQSWWENIPHBF-UHFFFAOYSA-N
XLogP8.03
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.93
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-Bis(trifluoromethyl)phenyl]-6-methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
CID 10116555
4-[6-Methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 10455626
platinum(2+);6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-N-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyridin-2-amine
CID 57622340
platinum(2+);6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-N-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine
CID 57622583
6-(3-methyl-5H-pyrazol-5-id-1-yl)-N-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;platinum(2+)
CID 58444719
6-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-N-(4-tert-butylphenyl)-N-[1-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]pyrazol-3-yl]pyridin-2-amine;platinum(2+)
CID 59661194
N-[1-(3-methylbenzene-6-id-1-yl)pyrazol-3-yl]-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;platinum(2+)
CID 59661210
4-[6-Methyl-4-[3-(triazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 140019141
CID 155645235
CID 155645235
CID 155645247
CID 155645247
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;9-[6-[dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silyl]-2-pyridinyl]-6-isocyano-1H-carbazol-1-ide-3-carbonitrile;iridium
CID 155645249
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;iridium;6-isocyano-9-[6-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)boranyl]-2-pyridinyl]-1H-carbazol-1-ide-3-carbonitrile
CID 155645259

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium?
The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium (CID 155645263) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium.
What is the SMILES notation for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium?
The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-c3[c-]cc(F)nc3F)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir].
What is the InChIKey of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium?
The InChIKey is UQJQSWWENIPHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5.C15H14N5.Ir/c1-12-9-13(2)21(14(3)10-12)33(20-11-17(31-32-20)23(26,27)28)19-6-4-5-16(29-19)15-7-8-18(24)30-22(15)25;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-6,8-11H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium?
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium has a molecular weight of 913.93 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-N-(2,4,6-trimethylphenyl)pyridin-2-amine;iridium is sourced from PubChem (CID 155645263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).