3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide

C33H29F2IrN9-6 — CID 155625603

IUPAC3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cc(F)nc2F)c2nccnc21.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
InChIInChI=1S/C22H22N4.C11H7F2N5.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;1-17-6-18(11-10(17)14-4-5-15-11)7-2-3-8(12)16-9(7)13;/h1-6,9,11,15-20H,7-8,13-14H2;3-6H,1H3;/q-4;-2;
InChIKeyZBRUPPBQIWVIID-UHFFFAOYSA-N
MW781.87 g/mol
LogP5.85
Rot. Bonds8

About 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide

3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide (PubChem CID 155625603) has the molecular formula C33H29F2IrN9-6 and a molecular weight of 781.87 g/mol. Its IUPAC name is 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide.

Molecular Properties

Compound Name3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide
PubChem CID155625603
Molecular FormulaC33H29F2IrN9-6
Molecular Weight781.87 g/mol
Exact Mass782.22
IUPAC Name3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cc(F)nc2F)c2nccnc21.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
InChIInChI=1S/C22H22N4.C11H7F2N5.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;1-17-6-18(11-10(17)14-4-5-15-11)7-2-3-8(12)16-9(7)13;/h1-6,9,11,15-20H,7-8,13-14H2;3-6H,1H3;/q-4;-2;
InChIKeyZBRUPPBQIWVIID-UHFFFAOYSA-N
XLogP5.85
TPSA58.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.87
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
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-(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
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
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
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 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?
The IUPAC name of 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide (CID 155625603) is 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide.
What is the SMILES notation for 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?
The canonical SMILES for 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide is CN1[CH-]N(c2[c-]cc(F)nc2F)c2nccnc21.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.
What is the InChIKey of 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?
The InChIKey is ZBRUPPBQIWVIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.C11H7F2N5.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;1-17-6-18(11-10(17)14-4-5-15-11)7-2-3-8(12)16-9(7)13;/h1-6,9,11,15-20H,7-8,13-14H2;3-6H,1H3;/q-4;-2;.
What are the key properties of 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?
3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide has a molecular weight of 781.87 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide is sourced from PubChem (CID 155625603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).