iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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

C33H31IrN9-6 — CID 155625571

IUPACiridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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
SMILESCN1[CH-]N(c2[c-]ccnc2)c2nccnc21.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
InChIInChI=1S/C22H22N4.C11H9N5.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-15-8-16(9-3-2-4-12-7-9)11-10(15)13-5-6-14-11;/h1-6,9,11,15-20H,7-8,13-14H2;2,4-8H,1H3;/q-4;-2;
InChIKeyKFVMNGOKONXDAY-UHFFFAOYSA-N
MW745.89 g/mol
LogP5.57
Rot. Bonds8

About iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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

iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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 (PubChem CID 155625571) has the molecular formula C33H31IrN9-6 and a molecular weight of 745.89 g/mol. Its IUPAC name is iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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.

Molecular Properties

Compound Nameiridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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
PubChem CID155625571
Molecular FormulaC33H31IrN9-6
Molecular Weight745.89 g/mol
Exact Mass746.24
IUPAC Nameiridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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
SMILESCN1[CH-]N(c2[c-]ccnc2)c2nccnc21.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
InChIInChI=1S/C22H22N4.C11H9N5.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-15-8-16(9-3-2-4-12-7-9)11-10(15)13-5-6-14-11;/h1-6,9,11,15-20H,7-8,13-14H2;2,4-8H,1H3;/q-4;-2;
InChIKeyKFVMNGOKONXDAY-UHFFFAOYSA-N
XLogP5.57
TPSA58.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-methyl-3-phenyl-2H-imidazol-2-ide
CID 58556382
1-methyl-3-[3-(1-methyl-2H-imidazo[4,5-b]pyrazin-2-id-3-yl)benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;osmium
CID 60138744
CID 155622001
CID 155622001
CID 155622089
CID 155622089
1-[4-[4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625556
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
iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide
CID 155625568
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-(4-propan-2-ylbenzene-6-id-1-yl)-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 155625575
1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625580
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

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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?
The IUPAC name of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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 155625571) is iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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.
What is the SMILES notation for iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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?
The canonical SMILES for iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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 is CN1[CH-]N(c2[c-]ccnc2)c2nccnc21.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.
What is the InChIKey of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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?
The InChIKey is KFVMNGOKONXDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.C11H9N5.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-15-8-16(9-3-2-4-12-7-9)11-10(15)13-5-6-14-11;/h1-6,9,11,15-20H,7-8,13-14H2;2,4-8H,1H3;/q-4;-2;.
What are the key properties of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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?
iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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 has a molecular weight of 745.89 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-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 is sourced from PubChem (CID 155625571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).