2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

C29H38IrNO2S- — CID 170527358

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C16H30O2.C13H8NS.Ir/c1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h11-14,17-18H,5-10H2,1-4H3;1-8H;/q;-1;
InChIKeyQHPUBSOLQSTUAO-UHFFFAOYSA-N
MW656.91 g/mol
LogP7.12
Rot. Bonds1

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (PubChem CID 170527358) has the molecular formula C29H38IrNO2S- and a molecular weight of 656.91 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
PubChem CID170527358
Molecular FormulaC29H38IrNO2S-
Molecular Weight656.91 g/mol
Exact Mass657.23
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C16H30O2.C13H8NS.Ir/c1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h11-14,17-18H,5-10H2,1-4H3;1-8H;/q;-1;
InChIKeyQHPUBSOLQSTUAO-UHFFFAOYSA-N
XLogP7.12
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;pentane-2,4-dione
CID 59413495
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170527826
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 91810340
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(1-benzothiophen-2-yl)pyridine;iridium
CID 158906670
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole
CID 58099167
2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528079
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527397
iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170528175
2-(3H-1-benzofuran-3-id-2-yl)pyridine;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528305

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (CID 170527358) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is CC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The InChIKey is QHPUBSOLQSTUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C13H8NS.Ir/c1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h11-14,17-18H,5-10H2,1-4H3;1-8H;/q;-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol has a molecular weight of 656.91 g/mol, XLogP of 7.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is sourced from PubChem (CID 170527358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).