1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium

C23H18IrN- — CID 140587074

IUPAC1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
SMILESCc1ccc(C)c(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir]
InChIInChI=1S/C23H18N.Ir/c1-16-10-11-17(2)22(14-16)19-7-5-8-20(15-19)23-21-9-4-3-6-18(21)12-13-24-23;/h3-7,9-15H,1-2H3;/q-1;
InChIKeyDQHGSJPUPDXUHB-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.98
Rot. Bonds2

About 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium

1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140587074) has the molecular formula C23H18IrN- and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID140587074
Molecular FormulaC23H18IrN-
Molecular Weight500.62 g/mol
Exact Mass501.11
IUPAC Name1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
SMILESCc1ccc(C)c(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir]
InChIInChI=1S/C23H18N.Ir/c1-16-10-11-17(2)22(14-16)19-7-5-8-20(15-19)23-21-9-4-3-6-18(21)12-13-24-23;/h3-7,9-15H,1-2H3;/q-1;
InChIKeyDQHGSJPUPDXUHB-UHFFFAOYSA-N
XLogP5.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.98
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

iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
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-[3-[3-[4,6-bis(2,5-dimethylphenyl)pyrimidin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-(3,5-dinaphthalen-1-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline
CID 158112951
iridium;1-[3-(4-phenyl-3-pyridinyl)benzene-6-id-1-yl]isoquinoline
CID 140786243
1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786226
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
iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline
CID 164927697
1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140587086
iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline
CID 140786194
1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786279
1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786432
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium (CID 140587074) is 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium is Cc1ccc(C)c(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir].
What is the InChIKey of 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is DQHGSJPUPDXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N.Ir/c1-16-10-11-17(2)22(14-16)19-7-5-8-20(15-19)23-21-9-4-3-6-18(21)12-13-24-23;/h3-7,9-15H,1-2H3;/q-1;.
What are the key properties of 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium?
1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 500.62 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140587074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).