iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

C27H17F3IrN2-2 — CID 58986606

IUPACiridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H9F3N.C11H8N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-5,7-10H;1-6,8-9H;/q2*-1;
InChIKeySGTJJEDJFFMLGR-UHFFFAOYSA-N
MW618.66 g/mol
LogP7.27
Rot. Bonds2

About iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 58986606) has the molecular formula C27H17F3IrN2-2 and a molecular weight of 618.66 g/mol. Its IUPAC name is iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID58986606
Molecular FormulaC27H17F3IrN2-2
Molecular Weight618.66 g/mol
Exact Mass619.10
IUPAC Nameiridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H9F3N.C11H8N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-5,7-10H;1-6,8-9H;/q2*-1;
InChIKeySGTJJEDJFFMLGR-UHFFFAOYSA-N
XLogP7.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indeno(1,2,3-ij)(2,7)naphthyridine
CID 72486
CID 9930376
CID 9930376
2-[(E)-2-pyridin-3-ylethenyl]quinoline
CID 5376707
1-(4-Fluoro-phenyl)-3-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-butyl}-1H-indole
CID 10049124
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
9-Benzyl-2-(2-pyridin-2-yl-ethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 20134447
2-Methyl-5-(2-(pyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 44224259
8-fluoro-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54579956
2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54579957
8-fluoro-2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54580942
2-methyl-5-(2-(pyridin-2-yl)ethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582940

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 58986606) is iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is SGTJJEDJFFMLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N.C11H8N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-5,7-10H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 618.66 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 58986606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).