4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium

C36H38IrN6-2 — CID 169286904

IUPAC4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.Cc1[c-]c(-c2ncc(-c3ccc(C#N)cc3C)nc2C)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C24H24N3.C12H14N3.Ir/c1-15-9-19(12-20(10-15)24(4,5)6)23-17(3)27-22(14-26-23)21-8-7-18(13-25)11-16(21)2;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;/h7-8,10-12,14H,1-6H3;4-8H,1-3H3;/q2*-1;
InChIKeyLWESPYAIKXOAEO-UHFFFAOYSA-N
MW746.96 g/mol
LogP8.10
Rot. Bonds3

About 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium

4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium (PubChem CID 169286904) has the molecular formula C36H38IrN6-2 and a molecular weight of 746.96 g/mol. Its IUPAC name is 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium.

Molecular Properties

Compound Name4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium
PubChem CID169286904
Molecular FormulaC36H38IrN6-2
Molecular Weight746.96 g/mol
Exact Mass747.28
IUPAC Name4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.Cc1[c-]c(-c2ncc(-c3ccc(C#N)cc3C)nc2C)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C24H24N3.C12H14N3.Ir/c1-15-9-19(12-20(10-15)24(4,5)6)23-17(3)27-22(14-26-23)21-8-7-18(13-25)11-16(21)2;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;/h7-8,10-12,14H,1-6H3;4-8H,1-3H3;/q2*-1;
InChIKeyLWESPYAIKXOAEO-UHFFFAOYSA-N
XLogP8.10
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 169286883
4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile
CID 169286888
2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;4-(3-tert-butylpyrazol-1-id-5-yl)pyrimidine;platinum(2+)
CID 140723069
2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium
CID 58814056
iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine
CID 20807299
4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile
CID 169286897
3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
CID 169286892
2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
CID 58814008
2-(5-methylpyrazol-2-id-3-yl)pyridine
CID 22090468
bis(4-methyl-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+);2-pyridin-2-ylpyridine
CID 140775460
bis(4-(3-tert-butylpyrazol-1-id-5-yl)-2-methylpyrimidine);platinum(2+)
CID 140723061
4-methyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 59047177

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium?
The IUPAC name of 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium (CID 169286904) is 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium.
What is the SMILES notation for 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium?
The canonical SMILES for 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium is CC(C)(C)c1cc(-c2ccccn2)[n-]n1.Cc1[c-]c(-c2ncc(-c3ccc(C#N)cc3C)nc2C)cc(C(C)(C)C)c1.[Ir].
What is the InChIKey of 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium?
The InChIKey is LWESPYAIKXOAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3.C12H14N3.Ir/c1-15-9-19(12-20(10-15)24(4,5)6)23-17(3)27-22(14-26-23)21-8-7-18(13-25)11-16(21)2;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;/h7-8,10-12,14H,1-6H3;4-8H,1-3H3;/q2*-1;.
What are the key properties of 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium?
4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium has a molecular weight of 746.96 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium is sourced from PubChem (CID 169286904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).