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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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).