iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol

C34H44IrNO2- — CID 170527376

IUPACiridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
SMILESCCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C17H32O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;/h1-9,11-13H;12-15,18-19H,5-11H2,1-4H3;/q-1;;
InChIKeyBRCHGHOXLREVOV-UHFFFAOYSA-N
MW690.95 g/mol
LogP7.96
Rot. Bonds6

About iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol

iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol (PubChem CID 170527376) has the molecular formula C34H44IrNO2- and a molecular weight of 690.95 g/mol. Its IUPAC name is iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol.

Molecular Properties

Compound Nameiridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
PubChem CID170527376
Molecular FormulaC34H44IrNO2-
Molecular Weight690.95 g/mol
Exact Mass691.30
IUPAC Nameiridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
SMILESCCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C17H32O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;/h1-9,11-13H;12-15,18-19H,5-11H2,1-4H3;/q-1;;
InChIKeyBRCHGHOXLREVOV-UHFFFAOYSA-N
XLogP7.96
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Abiraterone Impurity 89
CID 10247264
(3S,10R,13S,17S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44461174
(3S,5S,10S,13S,17S)-10,13-Dimethyl-17-pyridin-3-yl-hexadecahydro-cyclopenta[a]phenanthren-3-ol
CID 10594248
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10689427
(3S,10R,13S,17S)-10,13-Dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44367009
(3S,10R,13S,17R)-10,13-Dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44461240
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 66574334
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-4-(1-methylpyridin-1-ium-4-yl)but-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol iodide
CID 145951992
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-(pyridin-4-ylmethylamino)pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156016706
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-(pyridin-3-ylmethylamino)pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156018428
US20230340011, Example 162.
CID 169312159
US20230340011, Example 164.
CID 169312175

Frequently Asked Questions

What is the IUPAC name of iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The IUPAC name of iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol (CID 170527376) is iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol.
What is the SMILES notation for iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The canonical SMILES for iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol is CCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The InChIKey is BRCHGHOXLREVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C17H32O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;/h1-9,11-13H;12-15,18-19H,5-11H2,1-4H3;/q-1;;.
What are the key properties of iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol has a molecular weight of 690.95 g/mol, XLogP of 7.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol is sourced from PubChem (CID 170527376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).