1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)

C45H29FIrN3-3 — CID 20749487

IUPAC1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)
SMILESFc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H9FN.2C15H10N.Ir/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-5,7-10H;2*1-7,9-11H;/q3*-1;
InChIKeyCLMOPRVGOSCNTC-UHFFFAOYSA-N
MW822.96 g/mol
LogP11.24
Rot. Bonds3

About 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)

1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline) (PubChem CID 20749487) has the molecular formula C45H29FIrN3-3 and a molecular weight of 822.96 g/mol. Its IUPAC name is 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline).

Molecular Properties

Compound Name1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)
PubChem CID20749487
Molecular FormulaC45H29FIrN3-3
Molecular Weight822.96 g/mol
Exact Mass823.20
IUPAC Name1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)
SMILESFc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H9FN.2C15H10N.Ir/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-5,7-10H;2*1-7,9-11H;/q3*-1;
InChIKeyCLMOPRVGOSCNTC-UHFFFAOYSA-N
XLogP11.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline) with MolForge

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Related Compounds

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
4-[2-(2,2-Dipyridin-3-ylethyl)phenyl]isoquinoline
CID 66829485
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2-Methyl-1-[[2-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630599
2-Methyl-4-[6-(1-methylindol-3-yl)-2-pyridinyl]quinoline
CID 162651759
Tris(2-phenylpyridine)iridium
CID 45358635
1,1'-Biisoquinoline
CID 333903
9-[(4-Fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029328
9-(3-Phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029591
Acridine, 9-(4-quinolylmethyl)-
CID 35388
Tris(2-phenylpyridine)iridium(III)
CID 21881187

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)?
The IUPAC name of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline) (CID 20749487) is 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline).
What is the SMILES notation for 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)?
The canonical SMILES for 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline) is Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)?
The InChIKey is CLMOPRVGOSCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN.2C15H10N.Ir/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-5,7-10H;2*1-7,9-11H;/q3*-1;.
What are the key properties of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline)?
1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline) has a molecular weight of 822.96 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium;bis(1-phenylisoquinoline) is sourced from PubChem (CID 20749487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).