iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine

C45H39IrN4-3 — CID 170925036

IUPACiridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine
SMILESCc1ccc(-c2[c-]cc3c4ccccc4n(CC(C)C)c3c2)nc1.[CH2-][n+]1ccccc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H21N2.C12H10N.C11H8N.Ir/c1-15(2)14-24-21-7-5-4-6-18(21)19-10-9-17(12-22(19)24)20-11-8-16(3)13-23-20;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-13,15H,14H2,1-3H3;2-7,9-10H,1H2;1-6,8-9H;/q3*-1;
InChIKeyIGMPGRTVHNCWBT-UHFFFAOYSA-N
MW828.05 g/mol
LogP10.25
Rot. Bonds5

About iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine

iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine (PubChem CID 170925036) has the molecular formula C45H39IrN4-3 and a molecular weight of 828.05 g/mol. Its IUPAC name is iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine
PubChem CID170925036
Molecular FormulaC45H39IrN4-3
Molecular Weight828.05 g/mol
Exact Mass828.28
IUPAC Nameiridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine
SMILESCc1ccc(-c2[c-]cc3c4ccccc4n(CC(C)C)c3c2)nc1.[CH2-][n+]1ccccc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H21N2.C12H10N.C11H8N.Ir/c1-15(2)14-24-21-7-5-4-6-18(21)19-10-9-17(12-22(19)24)20-11-8-16(3)13-23-20;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-13,15H,14H2,1-3H3;2-7,9-10H,1H2;1-6,8-9H;/q3*-1;
InChIKeyIGMPGRTVHNCWBT-UHFFFAOYSA-N
XLogP10.25
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.05
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

iridium(3+);9-(2-methylpropyl)-2-(4-methyl-2-pyridinyl)-3H-carbazol-3-ide;bis(2-phenylpyridine)
CID 59500188
iridium;4-methyl-5-phenyl-2-phenylpyridine;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide
CID 59500281
4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide
CID 59500290
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)
CID 157241940
4-ethyl-1-methanidyl-2-(2-methanidylphenyl)-5-phenylpyridin-1-ium;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);iridium(3+);9-(2-methylpropyl)-1-(4-methyl-2-pyridinyl)-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide
CID 158602905
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium;5-methyl-2-phenylpyridine;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162710156
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
CID 164803221
CID 164803221
CID 164803445
CID 164803445
CID 164803154
CID 164803154

Frequently Asked Questions

What is the IUPAC name of iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine?
The IUPAC name of iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine (CID 170925036) is iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine.
What is the SMILES notation for iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine?
The canonical SMILES for iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine is Cc1ccc(-c2[c-]cc3c4ccccc4n(CC(C)C)c3c2)nc1.[CH2-][n+]1ccccc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine?
The InChIKey is IGMPGRTVHNCWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2.C12H10N.C11H8N.Ir/c1-15(2)14-24-21-7-5-4-6-18(21)19-10-9-17(12-22(19)24)20-11-8-16(3)13-23-20;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-13,15H,14H2,1-3H3;2-7,9-10H,1H2;1-6,8-9H;/q3*-1;.
What are the key properties of iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine?
iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine has a molecular weight of 828.05 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methanidyl-2-phenylpyridin-1-ium;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide;2-phenylpyridine is sourced from PubChem (CID 170925036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).