3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid

C34H22IrN3O2- — CID 59621874

IUPAC3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid
SMILESCn1c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc2c2ccccc21.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C24H15N2.C10H7NO2.Ir/c1-26-22-8-3-2-6-18(22)19-13-16(11-12-23(19)26)21-14-17-10-9-15-5-4-7-20(25-21)24(15)17;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h2-10,12-14H,1H3;1-6H,(H,12,13);/q-1;;
InChIKeyLOTMKOQGICVKST-UHFFFAOYSA-N
MW696.79 g/mol
LogP7.76
Rot. Bonds2

About 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid

3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid (PubChem CID 59621874) has the molecular formula C34H22IrN3O2- and a molecular weight of 696.79 g/mol. Its IUPAC name is 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid
PubChem CID59621874
Molecular FormulaC34H22IrN3O2-
Molecular Weight696.79 g/mol
Exact Mass697.13
IUPAC Name3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid
SMILESCn1c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc2c2ccccc21.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C24H15N2.C10H7NO2.Ir/c1-26-22-8-3-2-6-18(22)19-13-16(11-12-23(19)26)21-14-17-10-9-15-5-4-7-20(25-21)24(15)17;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h2-10,12-14H,1H3;1-6H,(H,12,13);/q-1;;
InChIKeyLOTMKOQGICVKST-UHFFFAOYSA-N
XLogP7.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
12-Cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid
CID 11994756
(3aS,14bR)-10-Cyclohexyl-1-[2-(piperidin-1-yl)ethyl]-1,2,3,3a,4,14b-hexahydroindolo[2,1-a]pyrrolo[3,2-d][2]benzazepine-7-carboxylic acid
CID 44571582
(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 44571584
4-((5-(3-(2-(6,7-difluoroquinolin-2-yl)vinyl)benzyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)methyl)benzoic acid
CID 45270885
1-benzyl-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenyl-1H-indole-2-carboxylic acid
CID 11350667
12-Cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid
CID 11523906
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
CID 59859372
1-[(3-Fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid
CID 91396996
1-[3-[3-Carboxy-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]propyl]-9-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 174939271
(8R,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 49771261
Di(1-methyl-2-carboxy-3-indolyl)phenylmethane
CID 12209835

Frequently Asked Questions

What is the IUPAC name of 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid?
The IUPAC name of 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid (CID 59621874) is 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid.
What is the SMILES notation for 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid?
The canonical SMILES for 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid is Cn1c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc2c2ccccc21.O=C(O)c1ccc2ccccc2n1.[Ir].
What is the InChIKey of 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid?
The InChIKey is LOTMKOQGICVKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2.C10H7NO2.Ir/c1-26-22-8-3-2-6-18(22)19-13-16(11-12-23(19)26)21-14-17-10-9-15-5-4-7-20(25-21)24(15)17;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h2-10,12-14H,1H3;1-6H,(H,12,13);/q-1;;.
What are the key properties of 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid?
3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid has a molecular weight of 696.79 g/mol, XLogP of 7.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid is sourced from PubChem (CID 59621874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).