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

C33H21IrN2O2- — CID 59621973

IUPACiridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H14N.C10H7NO2.Ir/c1-2-5-16(6-3-1)17-9-11-18(12-10-17)22-15-20-14-13-19-7-4-8-21(24-22)23(19)20;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-11,13-15H;1-6H,(H,12,13);/q-1;;
InChIKeySBDGDKOPAMVBSR-UHFFFAOYSA-N
MW669.76 g/mol
LogP7.78
Rot. Bonds3

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

iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid (PubChem CID 59621973) has the molecular formula C33H21IrN2O2- and a molecular weight of 669.76 g/mol. Its IUPAC name is iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
PubChem CID59621973
Molecular FormulaC33H21IrN2O2-
Molecular Weight669.76 g/mol
Exact Mass670.12
IUPAC Nameiridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H14N.C10H7NO2.Ir/c1-2-5-16(6-3-1)17-9-11-18(12-10-17)22-15-20-14-13-19-7-4-8-21(24-22)23(19)20;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-11,13-15H;1-6H,(H,12,13);/q-1;;
InChIKeySBDGDKOPAMVBSR-UHFFFAOYSA-N
XLogP7.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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
1-Hydroxy-6-naphthalen-1-ylindole-2-carboxylic acid
CID 52918852
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-Phenylisoquinoline-3-carboxylic acid
CID 407896
1-Hydroxy-6-naphthalen-2-ylindole-2-carboxylic acid
CID 52918964
Cinchophen strontium
CID 76959708
8-(Naphthalen-1-Yl)quinoline-2-Carboxylic Acid
CID 44207265
5-Naphthalen-1-ylquinoline-2,4-dicarboxylic acid
CID 11035294
5-Phenylquinoline-2,4-dicarboxylic acid
CID 11077216
8-Naphthalen-1-ylquinoline-2,4-dicarboxylic acid
CID 11099977
5-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylic acid
CID 11120753

Frequently Asked Questions

What is the IUPAC name of iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
The IUPAC name of iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid (CID 59621973) is iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid.
What is the SMILES notation for iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
The canonical SMILES for iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid is O=C(O)c1ccc2ccccc2n1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
The InChIKey is SBDGDKOPAMVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N.C10H7NO2.Ir/c1-2-5-16(6-3-1)17-9-11-18(12-10-17)22-15-20-14-13-19-7-4-8-21(24-22)23(19)20;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-11,13-15H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid has a molecular weight of 669.76 g/mol, XLogP of 7.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid is sourced from PubChem (CID 59621973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).