1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium

C37H24IrN3- — CID 140587086

IUPAC1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
SMILES[Ir].[c-]1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1-c1nccc2ccccc12
InChIInChI=1S/C37H24N3.Ir/c1-3-12-27(13-4-1)34-25-35(28-14-5-2-6-15-28)40-37(39-34)32-19-10-17-30(24-32)29-16-9-18-31(23-29)36-33-20-8-7-11-26(33)21-22-38-36;/h1-17,19-25H;/q-1;
InChIKeyLUCNCBOBMGXZNH-UHFFFAOYSA-N
MW702.84 g/mol
LogP9.16
Rot. Bonds5

About 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium

1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140587086) has the molecular formula C37H24IrN3- and a molecular weight of 702.84 g/mol. Its IUPAC name is 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID140587086
Molecular FormulaC37H24IrN3-
Molecular Weight702.84 g/mol
Exact Mass703.16
IUPAC Name1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
SMILES[Ir].[c-]1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1-c1nccc2ccccc12
InChIInChI=1S/C37H24N3.Ir/c1-3-12-27(13-4-1)34-25-35(28-14-5-2-6-15-28)40-37(39-34)32-19-10-17-30(24-32)29-16-9-18-31(23-29)36-33-20-8-7-11-26(33)21-22-38-36;/h1-17,19-25H;/q-1;
InChIKeyLUCNCBOBMGXZNH-UHFFFAOYSA-N
XLogP9.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 59.16
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-[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-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
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;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
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
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-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline
CID 164927697
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
iridium;1-[3-(4-phenyl-3-pyridinyl)benzene-6-id-1-yl]isoquinoline
CID 140786243
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium (CID 140587086) is 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium is [Ir].[c-]1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1-c1nccc2ccccc12.
What is the InChIKey of 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is LUCNCBOBMGXZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N3.Ir/c1-3-12-27(13-4-1)34-25-35(28-14-5-2-6-15-28)40-37(39-34)32-19-10-17-30(24-32)29-16-9-18-31(23-29)36-33-20-8-7-11-26(33)21-22-38-36;/h1-17,19-25H;/q-1;.
What are the key properties of 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium?
1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 702.84 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140587086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).