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

C16H9F3IrN- — CID 58986707

IUPACiridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H9F3N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h1-5,7-10H;/q-1;
InChIKeyYTQYWJULYHMYPR-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.72
Rot. Bonds1

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

iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 58986707) has the molecular formula C16H9F3IrN- and a molecular weight of 464.47 g/mol. Its IUPAC name is iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Nameiridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID58986707
Molecular FormulaC16H9F3IrN-
Molecular Weight464.47 g/mol
Exact Mass465.03
IUPAC Nameiridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H9F3N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h1-5,7-10H;/q-1;
InChIKeyYTQYWJULYHMYPR-UHFFFAOYSA-N
XLogP4.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
dinaphthalen-1-yl-sulfanylidene-sulfido-λ5-phosphane;iridium(3+);bis(4-[4-(trifluoromethyl)benzene-6-id-1-yl]quinazoline);hydrate
CID 139179269
iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
CID 59404042
iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59422937
bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160844460
CID 59340244
CID 59340244
chloroplatinum(1+);1-(3-isoquinolin-1-ylbenzene-2-id-1-yl)isoquinoline
CID 21024818
bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate
CID 23547371
iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 168822117

Frequently Asked Questions

What is the IUPAC name of iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 58986707) is iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].
What is the InChIKey of iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is YTQYWJULYHMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h1-5,7-10H;/q-1;.
What are the key properties of iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 464.47 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 58986707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).