bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium

C60H78IrN12-6 — CID 166503757

IUPACbis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium
SMILESCN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)ncc21.[Ir]
InChIInChI=1S/3C20H26N4.Ir/c2*1-19(2,3)14-8-10-15(11-9-14)24-13-23(7)17-18(24)22-16(12-21-17)20(4,5)6;1-19(2,3)14-8-10-15(11-9-14)24-13-23(7)16-12-21-18(20(4,5)6)22-17(16)24;/h3*8-10,12-13H,1-7H3;/q3*-2;
InChIKeyRKYRUGWTWQVYBN-UHFFFAOYSA-N
MW1159.58 g/mol
LogP13.73
Rot. Bonds3

About bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium

bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium (PubChem CID 166503757) has the molecular formula C60H78IrN12-6 and a molecular weight of 1159.58 g/mol. Its IUPAC name is bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium.

Molecular Properties

Compound Namebis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium
PubChem CID166503757
Molecular FormulaC60H78IrN12-6
Molecular Weight1159.58 g/mol
Exact Mass1159.61
IUPAC Namebis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium
SMILESCN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)ncc21.[Ir]
InChIInChI=1S/3C20H26N4.Ir/c2*1-19(2,3)14-8-10-15(11-9-14)24-13-23(7)17-18(24)22-16(12-21-17)20(4,5)6;1-19(2,3)14-8-10-15(11-9-14)24-13-23(7)16-12-21-18(20(4,5)6)22-17(16)24;/h3*8-10,12-13H,1-7H3;/q3*-2;
InChIKeyRKYRUGWTWQVYBN-UHFFFAOYSA-N
XLogP13.73
TPSA96.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.58
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium?
The IUPAC name of bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium (CID 166503757) is bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium.
What is the SMILES notation for bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium?
The canonical SMILES for bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium is CN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)cnc21.CN1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2nc(C(C)(C)C)ncc21.[Ir].
What is the InChIKey of bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium?
The InChIKey is RKYRUGWTWQVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H26N4.Ir/c2*1-19(2,3)14-8-10-15(11-9-14)24-13-23(7)17-18(24)22-16(12-21-17)20(4,5)6;1-19(2,3)14-8-10-15(11-9-14)24-13-23(7)16-12-21-18(20(4,5)6)22-17(16)24;/h3*8-10,12-13H,1-7H3;/q3*-2;.
What are the key properties of bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium?
bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium has a molecular weight of 1159.58 g/mol, XLogP of 13.73, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium is sourced from PubChem (CID 166503757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).