9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide

C52H49IrN5O+ — CID 176756524

IUPAC9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]cc(C(C)(C)C)c34)c2c1.C[n+]1[c-]n(-c2[c-]cccc2)cc1.[Ir+3]
InChIInChI=1S/C42H40N3O.C10H9N2.Ir/c1-40(2,3)26-14-17-28-29-18-15-27(41(4,5)6)23-35(29)45(34(28)22-26)37-25(24-43)13-16-31-36-32(42(7,8)9)20-19-30(38(36)46-39(31)37)33-12-10-11-21-44-33;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h10-18,20-23H,1-9H3;2-5,7-8H,1H3;/q2*-1;+3
InChIKeyPDKVSMHEOHXJDZ-UHFFFAOYSA-N
MW952.21 g/mol
LogP12.21
Rot. Bonds3

About 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide

9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide (PubChem CID 176756524) has the molecular formula C52H49IrN5O+ and a molecular weight of 952.21 g/mol. Its IUPAC name is 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide
PubChem CID176756524
Molecular FormulaC52H49IrN5O+
Molecular Weight952.21 g/mol
Exact Mass952.36
IUPAC Name9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]cc(C(C)(C)C)c34)c2c1.C[n+]1[c-]n(-c2[c-]cccc2)cc1.[Ir+3]
InChIInChI=1S/C42H40N3O.C10H9N2.Ir/c1-40(2,3)26-14-17-28-29-18-15-27(41(4,5)6)23-35(29)45(34(28)22-26)37-25(24-43)13-16-31-36-32(42(7,8)9)20-19-30(38(36)46-39(31)37)33-12-10-11-21-44-33;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h10-18,20-23H,1-9H3;2-5,7-8H,1H3;/q2*-1;+3
InChIKeyPDKVSMHEOHXJDZ-UHFFFAOYSA-N
XLogP12.21
TPSA63.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.21
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;1-tert-butyl-3-phenyl-2H-imidazol-1-ium-2-ide;iridium(3+)
CID 176756588
9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 176851582
5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 176851685
5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 171055530
5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774663
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 176851391
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium
CID 168794153
9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
CID 177287870
4-carbazol-9-yl-9-propan-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 177287949
4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 171055531
9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium
CID 177264040
9-(1,1-dideuterio-2,2-dimethylpropyl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 171407231

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide?
The IUPAC name of 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide (CID 176756524) is 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]cc(C(C)(C)C)c34)c2c1.C[n+]1[c-]n(-c2[c-]cccc2)cc1.[Ir+3].
What is the InChIKey of 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide?
The InChIKey is PDKVSMHEOHXJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N3O.C10H9N2.Ir/c1-40(2,3)26-14-17-28-29-18-15-27(41(4,5)6)23-35(29)45(34(28)22-26)37-25(24-43)13-16-31-36-32(42(7,8)9)20-19-30(38(36)46-39(31)37)33-12-10-11-21-44-33;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h10-18,20-23H,1-9H3;2-5,7-8H,1H3;/q2*-1;+3.
What are the key properties of 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide?
9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide has a molecular weight of 952.21 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 176756524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).