iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide

C38H32IrN12-6 — CID 155625596

IUPACiridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)c2nccnc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C12H10N4.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;2-5,7-9H,1H3;/q-4;-2;
InChIKeyRKYIJENIKDRARE-UHFFFAOYSA-N
MW848.97 g/mol
LogP6.48
Rot. Bonds8

About iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide

iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 155625596) has the molecular formula C38H32IrN12-6 and a molecular weight of 848.97 g/mol. Its IUPAC name is iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide.

Molecular Properties

Compound Nameiridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
PubChem CID155625596
Molecular FormulaC38H32IrN12-6
Molecular Weight848.97 g/mol
Exact Mass849.25
IUPAC Nameiridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)c2nccnc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C12H10N4.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;2-5,7-9H,1H3;/q-4;-2;
InChIKeyRKYIJENIKDRARE-UHFFFAOYSA-N
XLogP6.48
TPSA96.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 155622001
CID 155622001
CID 155622018
CID 155622018
CID 155622089
CID 155622089
iridium;1-methyl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625554
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide
CID 155625559
iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625560
3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium
CID 155625573
iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625577
3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625579
3-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium
CID 155625581
iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625582
3-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625583

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?
The IUPAC name of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (CID 155625596) is iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide.
What is the SMILES notation for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?
The canonical SMILES for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide is CN1[CH-]N(c2[c-]cccc2)c2nccnc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21.
What is the InChIKey of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?
The InChIKey is RKYIJENIKDRARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8.C12H10N4.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;2-5,7-9H,1H3;/q-4;-2;.
What are the key properties of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide has a molecular weight of 848.97 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide is sourced from PubChem (CID 155625596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).