iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine

C41H30IrN2-4 — CID 166495302

IUPACiridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine
SMILESCc1nc(-c2[c-]cccc2)ccc1-c1ccccc1.[Ir].[c-]1ccccc1-c1[c-]cccc1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C12H8.C11H8N.Ir/c1-14-17(15-8-4-2-5-9-15)12-13-18(19-14)16-10-6-3-7-11-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;1-7,9H;1-6,8-9H;/q-1;-2;-1;
InChIKeyTVMASYBZZBKTSE-UHFFFAOYSA-N
MW742.92 g/mol
LogP10.02
Rot. Bonds4

About iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine

iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine (PubChem CID 166495302) has the molecular formula C41H30IrN2-4 and a molecular weight of 742.92 g/mol. Its IUPAC name is iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine
PubChem CID166495302
Molecular FormulaC41H30IrN2-4
Molecular Weight742.92 g/mol
Exact Mass743.21
IUPAC Nameiridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine
SMILESCc1nc(-c2[c-]cccc2)ccc1-c1ccccc1.[Ir].[c-]1ccccc1-c1[c-]cccc1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C12H8.C11H8N.Ir/c1-14-17(15-8-4-2-5-9-15)12-13-18(19-14)16-10-6-3-7-11-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;1-7,9H;1-6,8-9H;/q-1;-2;-1;
InChIKeyTVMASYBZZBKTSE-UHFFFAOYSA-N
XLogP10.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 58435113
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CID 166502440
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
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Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine?
The IUPAC name of iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine (CID 166495302) is iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine.
What is the SMILES notation for iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine?
The canonical SMILES for iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine is Cc1nc(-c2[c-]cccc2)ccc1-c1ccccc1.[Ir].[c-]1ccccc1-c1[c-]cccc1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine?
The InChIKey is TVMASYBZZBKTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C12H8.C11H8N.Ir/c1-14-17(15-8-4-2-5-9-15)12-13-18(19-14)16-10-6-3-7-11-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;1-7,9H;1-6,8-9H;/q-1;-2;-1;.
What are the key properties of iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine?
iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine has a molecular weight of 742.92 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine is sourced from PubChem (CID 166495302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).