6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid

C36H25IrN2O2- — CID 59622243

IUPAC6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc21.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C26H18N.C10H7NO2.Ir/c1-26(2)21-8-4-3-7-19(21)20-13-12-17(14-22(20)26)24-15-18-11-10-16-6-5-9-23(27-24)25(16)18;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h3-11,13-15H,1-2H3;1-6H,(H,12,13);/q-1;;
InChIKeyMELJANGSMGTOAG-UHFFFAOYSA-N
MW709.83 g/mol
LogP8.42
Rot. Bonds2

About 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid

6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid (PubChem CID 59622243) has the molecular formula C36H25IrN2O2- and a molecular weight of 709.83 g/mol. Its IUPAC name is 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid
PubChem CID59622243
Molecular FormulaC36H25IrN2O2-
Molecular Weight709.83 g/mol
Exact Mass710.16
IUPAC Name6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc21.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C26H18N.C10H7NO2.Ir/c1-26(2)21-8-4-3-7-19(21)20-13-12-17(14-22(20)26)24-15-18-11-10-16-6-5-9-23(27-24)25(16)18;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h3-11,13-15H,1-2H3;1-6H,(H,12,13);/q-1;;
InChIKeyMELJANGSMGTOAG-UHFFFAOYSA-N
XLogP8.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid with MolForge

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Related Compounds

8-(Naphthalen-1-Yl)quinoline-2-Carboxylic Acid
CID 44207265
12-Cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid
CID 11523906
4,7-Diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
CID 14957875
Acridylbenzoic acid
CID 22173959
Copper;bis(quinoline-2-carboxylic acid)
CID 129680371
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
CID 59859372
iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859394
7-(2,6-Dimethyl-3-pyridinyl)-6-fluoroquinoline-2-carboxylic acid
CID 70434252
4-Adamantan-1-yl-quinoline-2-carboxylic acid
CID 54776251
Thorium quinolinate
CID 129663695
Iron quinolinate
CID 129668731
ZINC quinolate
CID 129693626

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid?
The IUPAC name of 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid (CID 59622243) is 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid.
What is the SMILES notation for 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid?
The canonical SMILES for 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid is CC1(C)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc21.O=C(O)c1ccc2ccccc2n1.[Ir].
What is the InChIKey of 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid?
The InChIKey is MELJANGSMGTOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N.C10H7NO2.Ir/c1-26(2)21-8-4-3-7-19(21)20-13-12-17(14-22(20)26)24-15-18-11-10-16-6-5-9-23(27-24)25(16)18;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h3-11,13-15H,1-2H3;1-6H,(H,12,13);/q-1;;.
What are the key properties of 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid?
6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid has a molecular weight of 709.83 g/mol, XLogP of 8.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid is sourced from PubChem (CID 59622243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).