8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium

C29H30IrN3- — CID 140877720

IUPAC8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccc2c1C(C)(C)c1ncccc1-2.[Ir]
InChIInChI=1S/C29H30N3.Ir/c1-18(2)20-10-7-11-21(19(3)4)26(20)32-17-16-31-28(32)24-13-8-12-22-23-14-9-15-30-27(23)29(5,6)25(22)24;/h7-12,14-19H,1-6H3;/q-1;
InChIKeyXTOLTOYHRBFTAD-UHFFFAOYSA-N
MW612.80 g/mol
LogP7.29
Rot. Bonds4

About 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium

8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium (PubChem CID 140877720) has the molecular formula C29H30IrN3- and a molecular weight of 612.80 g/mol. Its IUPAC name is 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium.

Molecular Properties

Compound Name8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium
PubChem CID140877720
Molecular FormulaC29H30IrN3-
Molecular Weight612.80 g/mol
Exact Mass613.21
IUPAC Name8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccc2c1C(C)(C)c1ncccc1-2.[Ir]
InChIInChI=1S/C29H30N3.Ir/c1-18(2)20-10-7-11-21(19(3)4)26(20)32-17-16-31-28(32)24-13-8-12-22-23-14-9-15-30-27(23)29(5,6)25(22)24;/h7-12,14-19H,1-6H3;/q-1;
InChIKeyXTOLTOYHRBFTAD-UHFFFAOYSA-N
XLogP7.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);platinum(2+)
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6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine
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CID 170539461
4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide
CID 158966366
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
CID 162072603
CID 162072603
methyl 4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzoate
CID 72696305
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CID 145383767
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5-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;bis(iridium(3+))
CID 153434776
2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenoxy]pyridine
CID 140803188

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium?
The IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium (CID 140877720) is 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium.
What is the SMILES notation for 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium?
The canonical SMILES for 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccc2c1C(C)(C)c1ncccc1-2.[Ir].
What is the InChIKey of 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium?
The InChIKey is XTOLTOYHRBFTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3.Ir/c1-18(2)20-10-7-11-21(19(3)4)26(20)32-17-16-31-28(32)24-13-8-12-22-23-14-9-15-30-27(23)29(5,6)25(22)24;/h7-12,14-19H,1-6H3;/q-1;.
What are the key properties of 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium?
8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium has a molecular weight of 612.80 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-9,9-dimethyl-7H-indeno[2,1-b]pyridin-7-ide;iridium is sourced from PubChem (CID 140877720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).