bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate

C30H20F4Ir2N2O2-2 — CID 23547371

IUPACbis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate
SMILESFc1c[c-]c(-c2nccc3ccccc23)c(F)c1.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.O.O.[Ir].[Ir]
InChIInChI=1S/2C15H8F2N.2Ir.2H2O/c2*16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;;;;/h2*1-5,7-9H;;;2*1H2/q2*-1;;;;
InChIKeyYJBQKSCBXZZTAY-UHFFFAOYSA-N
MW900.93 g/mol
LogP6.31
Rot. Bonds2

About bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate

bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate (PubChem CID 23547371) has the molecular formula C30H20F4Ir2N2O2-2 and a molecular weight of 900.93 g/mol. Its IUPAC name is bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate.

Molecular Properties

Compound Namebis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate
PubChem CID23547371
Molecular FormulaC30H20F4Ir2N2O2-2
Molecular Weight900.93 g/mol
Exact Mass902.07
IUPAC Namebis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate
SMILESFc1c[c-]c(-c2nccc3ccccc23)c(F)c1.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.O.O.[Ir].[Ir]
InChIInChI=1S/2C15H8F2N.2Ir.2H2O/c2*16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;;;;/h2*1-5,7-9H;;;2*1H2/q2*-1;;;;
InChIKeyYJBQKSCBXZZTAY-UHFFFAOYSA-N
XLogP6.31
TPSA88.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.93
LogP ≤ 56.31
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

1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58401107
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tris(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline
CID 160720301
CID 59340244
CID 59340244
4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)
CID 158103429
1-(3-butyl-4-fluorophenyl)isoquinoline
CID 140726966
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-pyridin-2-yl-1,2,4-triazine
CID 155643108
6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11374792

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate?
The IUPAC name of bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate (CID 23547371) is bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate.
What is the SMILES notation for bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate?
The canonical SMILES for bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate is Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.O.O.[Ir].[Ir].
What is the InChIKey of bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate?
The InChIKey is YJBQKSCBXZZTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H8F2N.2Ir.2H2O/c2*16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;;;;/h2*1-5,7-9H;;;2*1H2/q2*-1;;;;.
What are the key properties of bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate?
bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate has a molecular weight of 900.93 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate is sourced from PubChem (CID 23547371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).