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

C49H37FIr3N3-3 — CID 160720301

IUPAC1-(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
SMILESCc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C17H14N.C16H11FN.C16H12N.3Ir/c1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;;;/h3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;;;/q3*-1;;;
InChIKeyCYYBRMKYIPSQIJ-UHFFFAOYSA-N
MW1263.50 g/mol
LogP12.47
Rot. Bonds3

About 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

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 (PubChem CID 160720301) has the molecular formula C49H37FIr3N3-3 and a molecular weight of 1263.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID160720301
Molecular FormulaC49H37FIr3N3-3
Molecular Weight1263.50 g/mol
Exact Mass1265.19
IUPAC Name1-(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
SMILESCc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C17H14N.C16H11FN.C16H12N.3Ir/c1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;;;/h3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;;;/q3*-1;;;
InChIKeyCYYBRMKYIPSQIJ-UHFFFAOYSA-N
XLogP12.47
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.50
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140587074
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline
CID 162182576
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine
CID 160791944
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-[4-(difluoromethoxy)benzene-6-id-1-yl]isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);1-(4-methoxybenzene-6-id-1-yl)-7-methylisoquinoline
CID 158130327
CID 163853617
CID 163853617
iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine
CID 59702665
bis(1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline);bis(iridium);dihydrate
CID 23547371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is CYYBRMKYIPSQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N.C16H11FN.C16H12N.3Ir/c1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;;;/h3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;;;/q3*-1;;;.
What are the key properties of 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?
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 has a molecular weight of 1263.50 g/mol, XLogP of 12.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160720301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).