1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole

C41H37IrN6O — CID 59469761

IUPAC1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole
SMILESC=C1N(C)C=CN1c1[c-]ccc2c1oc1ccccc12.C=C1N(CCCCN2C=CN(c3[c-]cccc3)C2=C)C=CN1c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C24H24N4.C17H13N2O.Ir/c1-21-25(17-19-27(21)23-11-5-3-6-12-23)15-9-10-16-26-18-20-28(22(26)2)24-13-7-4-8-14-24;1-12-18(2)10-11-19(12)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;/h3-8,11,13,17-20H,1-2,9-10,15-16H2;3-7,9-11H,1H2,2H3;/q-2;-1;+3
InChIKeyUUUZKRHMAGNWQP-UHFFFAOYSA-N
MW822.01 g/mol
LogP8.97
Rot. Bonds8

About 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole (PubChem CID 59469761) has the molecular formula C41H37IrN6O and a molecular weight of 822.01 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole.

Molecular Properties

Compound Name1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole
PubChem CID59469761
Molecular FormulaC41H37IrN6O
Molecular Weight822.01 g/mol
Exact Mass822.27
IUPAC Name1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole
SMILESC=C1N(C)C=CN1c1[c-]ccc2c1oc1ccccc12.C=C1N(CCCCN2C=CN(c3[c-]cccc3)C2=C)C=CN1c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C24H24N4.C17H13N2O.Ir/c1-21-25(17-19-27(21)23-11-5-3-6-12-23)15-9-10-16-26-18-20-28(22(26)2)24-13-7-4-8-14-24;1-12-18(2)10-11-19(12)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;/h3-8,11,13,17-20H,1-2,9-10,15-16H2;3-7,9-11H,1H2,2H3;/q-2;-1;+3
InChIKeyUUUZKRHMAGNWQP-UHFFFAOYSA-N
XLogP8.97
TPSA32.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;iridium;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
CID 140735871
carbanide;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazole;iridium;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
CID 156626237
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide
CID 140808122
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide);iridium
CID 176870121
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium
CID 176851543
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;iridium;1-phenyl-3-[3-(1-phenyl-2,3-dihydropyrrol-2-id-3-yl)propyl]-2H-imidazol-2-ide
CID 162697164
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155607516
1-(3H-dibenzofuran-3-id-4-yl)-2,2,4,4-tetramethylpyrrolidine;iridium
CID 140735894
tetrakis(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide)
CID 158021693
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
4-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[5-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]pentyl]imidazole
CID 160590330
4-[5-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]pentyl]-2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;iridium
CID 153310566

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole?
The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole (CID 59469761) is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole.
What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole?
The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole is C=C1N(C)C=CN1c1[c-]ccc2c1oc1ccccc12.C=C1N(CCCCN2C=CN(c3[c-]cccc3)C2=C)C=CN1c1[c-]cccc1.[Ir+3].
What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole?
The InChIKey is UUUZKRHMAGNWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4.C17H13N2O.Ir/c1-21-25(17-19-27(21)23-11-5-3-6-12-23)15-9-10-16-26-18-20-28(22(26)2)24-13-7-4-8-14-24;1-12-18(2)10-11-19(12)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;/h3-8,11,13,17-20H,1-2,9-10,15-16H2;3-7,9-11H,1H2,2H3;/q-2;-1;+3.
What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole?
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole has a molecular weight of 822.01 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole is sourced from PubChem (CID 59469761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).