iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine

C17H10IrNS- — CID 58987207

IUPACiridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
SMILES[Ir].[c-]1ccccc1-c1nccc2sc3ccccc3c12
InChIInChI=1S/C17H10NS.Ir/c1-2-6-12(7-3-1)17-16-13-8-4-5-9-14(13)19-15(16)10-11-18-17;/h1-6,8-11H;/q-1;
InChIKeyZNMIWNXDHIDNSJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.91
Rot. Bonds1

About iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine

iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine (PubChem CID 58987207) has the molecular formula C17H10IrNS- and a molecular weight of 452.56 g/mol. Its IUPAC name is iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Nameiridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
PubChem CID58987207
Molecular FormulaC17H10IrNS-
Molecular Weight452.56 g/mol
Exact Mass453.02
IUPAC Nameiridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
SMILES[Ir].[c-]1ccccc1-c1nccc2sc3ccccc3c12
InChIInChI=1S/C17H10NS.Ir/c1-2-6-12(7-3-1)17-16-13-8-4-5-9-14(13)19-15(16)10-11-18-17;/h1-6,8-11H;/q-1;
InChIKeyZNMIWNXDHIDNSJ-UHFFFAOYSA-N
XLogP4.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
CID 164802773
4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium
CID 164802750
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
1-(2,6-naphthyridin-3-yl)-[1]benzothiolo[3,2-c]pyridine
CID 168746343
iridium;7-phenyl-4-phenylbenzo[f]isoquinoline
CID 59470319
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline
CID 168765679
1H-thioxanthen-1-id-9-one;yttrium
CID 153418363
CID 164803355
CID 164803355
1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775886
1-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-2-phenylimidazole;iridium
CID 58400950
1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium
CID 58400900
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine (CID 58987207) is iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine is [Ir].[c-]1ccccc1-c1nccc2sc3ccccc3c12.
What is the InChIKey of iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is ZNMIWNXDHIDNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.Ir/c1-2-6-12(7-3-1)17-16-13-8-4-5-9-14(13)19-15(16)10-11-18-17;/h1-6,8-11H;/q-1;.
What are the key properties of iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 452.56 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 58987207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).