iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine

C30H25IrN3-2 — CID 170777146

IUPACiridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine
SMILESCC(C)c1cc2c3c(c1)nc(-c1[c-]cccc1)n3CC=C2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17N2.C11H8N.Ir/c1-13(2)16-11-15-9-6-10-21-18(15)17(12-16)20-19(21)14-7-4-3-5-8-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-7,9,11-13H,10H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeySBPPNSHMGHRGLP-UHFFFAOYSA-N
MW619.77 g/mol
LogP7.20
Rot. Bonds3

About iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine

iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine (PubChem CID 170777146) has the molecular formula C30H25IrN3-2 and a molecular weight of 619.77 g/mol. Its IUPAC name is iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine
PubChem CID170777146
Molecular FormulaC30H25IrN3-2
Molecular Weight619.77 g/mol
Exact Mass620.17
IUPAC Nameiridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine
SMILESCC(C)c1cc2c3c(c1)nc(-c1[c-]cccc1)n3CC=C2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17N2.C11H8N.Ir/c1-13(2)16-11-15-9-6-10-21-18(15)17(12-16)20-19(21)14-7-4-3-5-8-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-7,9,11-13H,10H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeySBPPNSHMGHRGLP-UHFFFAOYSA-N
XLogP7.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 57.20
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

iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
CID 170777117
8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
CID 170777076
10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine
CID 170777056
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426884
iridium;2-methyl-6-phenylpyridine;2-phenyl-10-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
CID 170777097
iridium;2-phenyl-4-propan-2-ylpyridine;2-pyridin-2-ylphenol
CID 168799288
iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426870
3,5-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826378
iridium;10-methyl-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-methyl-6-phenylpyridine
CID 170777199
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 166495302

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine?
The IUPAC name of iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine (CID 170777146) is iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine.
What is the SMILES notation for iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine?
The canonical SMILES for iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine is CC(C)c1cc2c3c(c1)nc(-c1[c-]cccc1)n3CC=C2.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine?
The InChIKey is SBPPNSHMGHRGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C11H8N.Ir/c1-13(2)16-11-15-9-6-10-21-18(15)17(12-16)20-19(21)14-7-4-3-5-8-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-7,9,11-13H,10H2,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine?
iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine has a molecular weight of 619.77 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine is sourced from PubChem (CID 170777146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).