iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline

C29H18IrN3- — CID 140786194

IUPACiridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline
SMILES[Ir].[c-]1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1-c1nccc2ccccc12
InChIInChI=1S/C29H18N3.Ir/c1-2-10-21(11-3-1)28-25-15-6-7-16-26(25)31-29(32-28)23-13-8-12-22(19-23)27-24-14-5-4-9-20(24)17-18-30-27;/h1-11,13-19H;/q-1;
InChIKeyGXOQGGOLEGCXMQ-UHFFFAOYSA-N
MW600.70 g/mol
LogP6.98
Rot. Bonds3

About iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline

iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline (PubChem CID 140786194) has the molecular formula C29H18IrN3- and a molecular weight of 600.70 g/mol. Its IUPAC name is iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline.

Molecular Properties

Compound Nameiridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline
PubChem CID140786194
Molecular FormulaC29H18IrN3-
Molecular Weight600.70 g/mol
Exact Mass601.11
IUPAC Nameiridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline
SMILES[Ir].[c-]1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1-c1nccc2ccccc12
InChIInChI=1S/C29H18N3.Ir/c1-2-10-21(11-3-1)28-25-15-6-7-16-26(25)31-29(32-28)23-13-8-12-22(19-23)27-24-14-5-4-9-20(24)17-18-30-27;/h1-11,13-19H;/q-1;
InChIKeyGXOQGGOLEGCXMQ-UHFFFAOYSA-N
XLogP6.98
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 56.98
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-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786226
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-[4-(3,5-diphenylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786279
iridium;1-[3-(4-phenyl-3-pyridinyl)benzene-6-id-1-yl]isoquinoline
CID 140786243
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
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline
CID 164927697
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400
1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140587074
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
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029

Frequently Asked Questions

What is the IUPAC name of iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline?
The IUPAC name of iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline (CID 140786194) is iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline.
What is the SMILES notation for iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline?
The canonical SMILES for iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline is [Ir].[c-]1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1-c1nccc2ccccc12.
What is the InChIKey of iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline?
The InChIKey is GXOQGGOLEGCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N3.Ir/c1-2-10-21(11-3-1)28-25-15-6-7-16-26(25)31-29(32-28)23-13-8-12-22(19-23)27-24-14-5-4-9-20(24)17-18-30-27;/h1-11,13-19H;/q-1;.
What are the key properties of iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline?
iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline has a molecular weight of 600.70 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4-phenylquinazoline is sourced from PubChem (CID 140786194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).