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

C31H42IrNO3- — CID 170528079

IUPAC2-(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
SMILESCCC1(CC)CCCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/C18H34O2.C13H8NO.Ir/c1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h13-16,19-20H,5-12H2,1-4H3;1-8H;/q;-1;
InChIKeyLIONCWGWTSOOAX-UHFFFAOYSA-N
MW668.90 g/mol
LogP7.43
Rot. Bonds5

About 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

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 (PubChem CID 170528079) has the molecular formula C31H42IrNO3- and a molecular weight of 668.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170528079
Molecular FormulaC31H42IrNO3-
Molecular Weight668.90 g/mol
Exact Mass669.28
IUPAC Name2-(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
SMILESCCC1(CC)CCCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/C18H34O2.C13H8NO.Ir/c1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h13-16,19-20H,5-12H2,1-4H3;1-8H;/q;-1;
InChIKeyLIONCWGWTSOOAX-UHFFFAOYSA-N
XLogP7.43
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
7-cyclopentyl-2-phenylquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528122
iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408
iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527816
2-(3-ethyl-3-methylcyclohexa-1,5-dien-1-yl)pyridine
CID 163498607
propane;2-pyridin-2-ylpyridine
CID 158168510
3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527619
(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115996
[1-(4-methyl-6-pyridin-2-ylpyrimidin-2-yl)cyclobutyl]methanol
CID 116896211
1-(4-pyridin-2-ylpyrimidin-2-yl)cyclopropan-1-amine
CID 116903588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CCCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.
What is the InChIKey of 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?
The InChIKey is LIONCWGWTSOOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C13H8NO.Ir/c1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h13-16,19-20H,5-12H2,1-4H3;1-8H;/q;-1;.
What are the key properties of 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?
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 has a molecular weight of 668.90 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170528079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).