iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline

C22H16IrN- — CID 147779107

IUPACiridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
SMILESCc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir]
InChIInChI=1S/C22H16N.Ir/c1-16-6-4-8-18(14-16)19-9-5-10-20(15-19)22-21-11-3-2-7-17(21)12-13-23-22;/h2-9,11-15H,1H3;/q-1;
InChIKeyAXDBKHSHBHLOMW-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.67
Rot. Bonds2

About iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline

iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 147779107) has the molecular formula C22H16IrN- and a molecular weight of 486.59 g/mol. Its IUPAC name is iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Nameiridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
PubChem CID147779107
Molecular FormulaC22H16IrN-
Molecular Weight486.59 g/mol
Exact Mass487.09
IUPAC Nameiridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
SMILESCc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir]
InChIInChI=1S/C22H16N.Ir/c1-16-6-4-8-18(14-16)19-9-5-10-20(15-19)22-21-11-3-2-7-17(21)12-13-23-22;/h2-9,11-15H,1H3;/q-1;
InChIKeyAXDBKHSHBHLOMW-UHFFFAOYSA-N
XLogP5.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.67
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

1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140587074
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
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-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium;1-[3-(4-phenyl-3-pyridinyl)benzene-6-id-1-yl]isoquinoline
CID 140786243
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2,4-diphenyl-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-1,3,5-triazine;tris(iridium)
CID 162222367
1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786226
iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline
CID 140786194
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
1-[3-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786279

Frequently Asked Questions

What is the IUPAC name of iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline (CID 147779107) is iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline is Cc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.[Ir].
What is the InChIKey of iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is AXDBKHSHBHLOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N.Ir/c1-16-6-4-8-18(14-16)19-9-5-10-20(15-19)22-21-11-3-2-7-17(21)12-13-23-22;/h2-9,11-15H,1H3;/q-1;.
What are the key properties of iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline?
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 486.59 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 147779107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).