iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine

C35H23F3IrN2-2 — CID 59859345

IUPACiridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H15F3N.C11H8N.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-9,11-14H,1H3;1-6,8-9H;/q2*-1;
InChIKeyOVIOCLMGUSGZSQ-UHFFFAOYSA-N
MW720.79 g/mol
LogP9.10
Rot. Bonds2

About iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine

iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine (PubChem CID 59859345) has the molecular formula C35H23F3IrN2-2 and a molecular weight of 720.79 g/mol. Its IUPAC name is iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
PubChem CID59859345
Molecular FormulaC35H23F3IrN2-2
Molecular Weight720.79 g/mol
Exact Mass721.15
IUPAC Nameiridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H15F3N.C11H8N.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-9,11-14H,1H3;1-6,8-9H;/q2*-1;
InChIKeyOVIOCLMGUSGZSQ-UHFFFAOYSA-N
XLogP9.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine with MolForge

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Related Compounds

1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
8-fluoro-5-(4-fluorophenyl)-2-(4-quinolin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 13900391
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2-Methyl-4-[6-(1-methylindol-3-yl)-2-pyridinyl]quinoline
CID 162651759
Quinofumelin
CID 23160856
1-Phenyl-3-pyridin-2-yl-isoquinoline
CID 355189
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
4-Methyl-4,13-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,5,7,9,11,14,16,18,20-nonaene
CID 118723069
1-(2-Phenylpropan-2-yl)isoquinoline
CID 171356877
3-(1,1,2,2,2-Pentafluoroethyl)-1-pyridin-3-ylisoquinoline
CID 11174725
1,1'-Bis((5-(2,6-bis(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-2,2'-bipyrrolidine
CID 117941045

Frequently Asked Questions

What is the IUPAC name of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine?
The IUPAC name of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine (CID 59859345) is iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine.
What is the SMILES notation for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine?
The canonical SMILES for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine is CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine?
The InChIKey is OVIOCLMGUSGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N.C11H8N.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-9,11-14H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine?
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine has a molecular weight of 720.79 g/mol, XLogP of 9.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine is sourced from PubChem (CID 59859345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).