iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid

C26H17IrN2O3S- — CID 59621765

IUPACiridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccn1.[Ir].[c-]1cc2ccccc2cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C21H12N.C5H5NO3S.Ir/c1-2-5-16-12-17(10-8-14(16)4-1)20-13-18-11-9-15-6-3-7-19(22-20)21(15)18;7-10(8,9)5-3-1-2-4-6-5;/h1-9,11-13H;1-4H,(H,7,8,9);/q-1;;
InChIKeyCTOGUZUZBKGXDH-UHFFFAOYSA-N
MW629.72 g/mol
LogP5.66
Rot. Bonds2

About iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid

iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid (PubChem CID 59621765) has the molecular formula C26H17IrN2O3S- and a molecular weight of 629.72 g/mol. Its IUPAC name is iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid.

Molecular Properties

Compound Nameiridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid
PubChem CID59621765
Molecular FormulaC26H17IrN2O3S-
Molecular Weight629.72 g/mol
Exact Mass630.06
IUPAC Nameiridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccn1.[Ir].[c-]1cc2ccccc2cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C21H12N.C5H5NO3S.Ir/c1-2-5-16-12-17(10-8-14(16)4-1)20-13-18-11-9-15-6-3-7-19(22-20)21(15)18;7-10(8,9)5-3-1-2-4-6-5;/h1-9,11-13H;1-4H,(H,7,8,9);/q-1;;
InChIKeyCTOGUZUZBKGXDH-UHFFFAOYSA-N
XLogP5.66
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid
CID 59621863
1-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-sulfonic acid
CID 59621810
iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid
CID 59622003
iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
CID 59621725
iridium;3-(2-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid
CID 59621726
6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59621633
3-(3H-1-benzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-sulfonic acid
CID 59621462
iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621550
iridium;6-[3-(trifluoromethyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621575

Frequently Asked Questions

What is the IUPAC name of iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid?
The IUPAC name of iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid (CID 59621765) is iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid.
What is the SMILES notation for iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid?
The canonical SMILES for iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid is O=S(=O)(O)c1ccccn1.[Ir].[c-]1cc2ccccc2cc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid?
The InChIKey is CTOGUZUZBKGXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C5H5NO3S.Ir/c1-2-5-16-12-17(10-8-14(16)4-1)20-13-18-11-9-15-6-3-7-19(22-20)21(15)18;7-10(8,9)5-3-1-2-4-6-5;/h1-9,11-13H;1-4H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid?
iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid has a molecular weight of 629.72 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid is sourced from PubChem (CID 59621765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).