2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol

C37H46IrNO2- — CID 168745351

IUPAC2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol
SMILESCC1(C)c2cc(-c3ccccn3)[c-]cc2-c2ccc3ccccc3c21.CCC(C)(C)C(O)CC(O)C(C)(C)CC.[Ir]
InChIInChI=1S/C24H18N.C13H28O2.Ir/c1-24(2)21-15-17(22-9-5-6-14-25-22)11-12-19(21)20-13-10-16-7-3-4-8-18(16)23(20)24;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-10,12-15H,1-2H3;10-11,14-15H,7-9H2,1-6H3;/q-1;;
InChIKeyDBXZAAKVICSKEY-UHFFFAOYSA-N
MW729.00 g/mol
LogP8.98
Rot. Bonds7

About 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol

2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol (PubChem CID 168745351) has the molecular formula C37H46IrNO2- and a molecular weight of 729.00 g/mol. Its IUPAC name is 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol.

Molecular Properties

Compound Name2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol
PubChem CID168745351
Molecular FormulaC37H46IrNO2-
Molecular Weight729.00 g/mol
Exact Mass729.32
IUPAC Name2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol
SMILESCC1(C)c2cc(-c3ccccn3)[c-]cc2-c2ccc3ccccc3c21.CCC(C)(C)C(O)CC(O)C(C)(C)CC.[Ir]
InChIInChI=1S/C24H18N.C13H28O2.Ir/c1-24(2)21-15-17(22-9-5-6-14-25-22)11-12-19(21)20-13-10-16-7-3-4-8-18(16)23(20)24;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-10,12-15H,1-2H3;10-11,14-15H,7-9H2,1-6H3;/q-1;;
InChIKeyDBXZAAKVICSKEY-UHFFFAOYSA-N
XLogP8.98
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.00
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-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

(3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 138453479
(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145961407
(3S,8R,9S,10R,13S,14S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71734667
(3S,8R,9S,10R,13S,14S)-17-isoquinolin-6-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145955173
(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 166092039
Iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844725
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine
CID 59844734
3,5-Diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
CID 59844740
(E)-7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70262947
7-[2-Fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70262950
(E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
CID 70263594
7-[3-(3-Fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
CID 70263596

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol?
The IUPAC name of 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol (CID 168745351) is 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol.
What is the SMILES notation for 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol?
The canonical SMILES for 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol is CC1(C)c2cc(-c3ccccn3)[c-]cc2-c2ccc3ccccc3c21.CCC(C)(C)C(O)CC(O)C(C)(C)CC.[Ir].
What is the InChIKey of 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol?
The InChIKey is DBXZAAKVICSKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C13H28O2.Ir/c1-24(2)21-15-17(22-9-5-6-14-25-22)11-12-19(21)20-13-10-16-7-3-4-8-18(16)23(20)24;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-10,12-15H,1-2H3;10-11,14-15H,7-9H2,1-6H3;/q-1;;.
What are the key properties of 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol?
2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol has a molecular weight of 729.00 g/mol, XLogP of 8.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol is sourced from PubChem (CID 168745351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).