CID 177294929

C35H28IrN4O-2 — CID 177294929

IUPAC—
SMILESCc1cnc(-c2[c-]ccc3c2oc2c3ccc3nc4n(c32)CCCC4)cc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20N3O.C11H8N.Ir/c1-14-12-20(25-13-15(14)2)18-7-5-6-16-17-9-10-19-22(24(17)28-23(16)18)27-11-4-3-8-21(27)26-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,9-10,12-13H,3-4,8,11H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyVAPCHOXQHXBBHP-UHFFFAOYSA-N
MW712.85 g/mol
LogP8.30
Rot. Bonds2

About CID 177294929

CID 177294929 (PubChem CID 177294929) has the molecular formula C35H28IrN4O-2 and a molecular weight of 712.85 g/mol.

Molecular Properties

Compound NameCID 177294929
PubChem CID177294929
Molecular FormulaC35H28IrN4O-2
Molecular Weight712.85 g/mol
Exact Mass713.19
IUPAC Name—
SMILESCc1cnc(-c2[c-]ccc3c2oc2c3ccc3nc4n(c32)CCCC4)cc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20N3O.C11H8N.Ir/c1-14-12-20(25-13-15(14)2)18-7-5-6-16-17-9-10-19-22(24(17)28-23(16)18)27-11-4-3-8-21(27)26-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,9-10,12-13H,3-4,8,11H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyVAPCHOXQHXBBHP-UHFFFAOYSA-N
XLogP8.30
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 177294840
CID 177294840
iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine
CID 176779378
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(1-methyl-2-phenylbenzimidazole)
CID 161388661
4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829831
iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine
CID 176779525
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(2-phenyl-1-propan-2-ylimidazole)
CID 159903502
iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828653
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine
CID 168830040
8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168827930
8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828017
iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522979

Frequently Asked Questions

What is the IUPAC name of CID 177294929?
The IUPAC name of CID 177294929 (CID 177294929) is not available.
What is the SMILES notation for CID 177294929?
The canonical SMILES for CID 177294929 is Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3nc4n(c32)CCCC4)cc1C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 177294929?
The InChIKey is VAPCHOXQHXBBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3O.C11H8N.Ir/c1-14-12-20(25-13-15(14)2)18-7-5-6-16-17-9-10-19-22(24(17)28-23(16)18)27-11-4-3-8-21(27)26-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,9-10,12-13H,3-4,8,11H2,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 177294929?
CID 177294929 has a molecular weight of 712.85 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294929 is sourced from PubChem (CID 177294929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).