9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide

C56H41IrN6O — CID 155607567

IUPAC9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide
SMILES[Ir+3].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1cccc2c3ccccc3n(-c3ccc(CCCCCCc4ccc(-n5c6[c-]cccc6c6ccccc65)nc4)cn3)c12
InChIInChI=1S/C40H32N4.C16H9N2O.Ir/c1(3-13-29-23-25-39(41-27-29)43-35-19-9-5-15-31(35)32-16-6-10-20-36(32)43)2-4-14-30-24-26-40(42-28-30)44-37-21-11-7-17-33(37)34-18-8-12-22-38(34)44;1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;/h5-12,15-19,21,23-28H,1-4,13-14H2;1-4,6-10H;/q-2;-1;+3
InChIKeyXMYCIISNUMBAGD-UHFFFAOYSA-N
MW1006.20 g/mol
LogP13.46
Rot. Bonds10

About 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide

9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide (PubChem CID 155607567) has the molecular formula C56H41IrN6O and a molecular weight of 1006.20 g/mol. Its IUPAC name is 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide.

Molecular Properties

Compound Name9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide
PubChem CID155607567
Molecular FormulaC56H41IrN6O
Molecular Weight1006.20 g/mol
Exact Mass1006.30
IUPAC Name9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide
SMILES[Ir+3].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1cccc2c3ccccc3n(-c3ccc(CCCCCCc4ccc(-n5c6[c-]cccc6c6ccccc65)nc4)cn3)c12
InChIInChI=1S/C40H32N4.C16H9N2O.Ir/c1(3-13-29-23-25-39(41-27-29)43-35-19-9-5-15-31(35)32-16-6-10-20-36(32)43)2-4-14-30-24-26-40(42-28-30)44-37-21-11-7-17-33(37)34-18-8-12-22-38(34)44;1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;/h5-12,15-19,21,23-28H,1-4,13-14H2;1-4,6-10H;/q-2;-1;+3
InChIKeyXMYCIISNUMBAGD-UHFFFAOYSA-N
XLogP13.46
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.20
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide with MolForge

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Related Compounds

carbanide;iridium;2-phenylpyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide
CID 140806253
2-(3H-dibenzofuran-3-id-4-yl)-5-[6-[6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]hexyl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-4-[4-[1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]butyl]-2-phenylbenzimidazole;tris(iridium(3+));2-methyl-8-[5-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 159845016
2-(3H-dibenzofuran-3-id-4-yl)-5-[6-[2-[4-[6-[6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]hexyl]benzene-6-id-1-yl]-4-pyridinyl]hexyl]pyridine;tris(iridium(3+));2-methyl-8-[5-[6-[4-[4-[6-(6-phenyl-3-pyridinyl)hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-[6-[2-[4-[6-(6-phenyl-3-pyridinyl)hexyl]benzene-6-id-1-yl]-4-pyridinyl]hexyl]pyridine
CID 158287676
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 177279388
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155607516
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium(3+);8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(9-[2-(4H-pyrimidin-4-id-5-yl)-4-pyridinyl]carbazole)
CID 171768048
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
2-(3H-dibenzofuran-3-id-2-yl)-5-methyl-4-(pyridin-4-ylmethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710128
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
2-(3H-dibenzofuran-3-id-4-yl)pyridine;diphenylphosphorylbenzene;iridium
CID 164702147

Frequently Asked Questions

What is the IUPAC name of 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?
The IUPAC name of 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide (CID 155607567) is 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide.
What is the SMILES notation for 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?
The canonical SMILES for 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide is [Ir+3].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1cccc2c3ccccc3n(-c3ccc(CCCCCCc4ccc(-n5c6[c-]cccc6c6ccccc65)nc4)cn3)c12.
What is the InChIKey of 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?
The InChIKey is XMYCIISNUMBAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4.C16H9N2O.Ir/c1(3-13-29-23-25-39(41-27-29)43-35-19-9-5-15-31(35)32-16-6-10-20-36(32)43)2-4-14-30-24-26-40(42-28-30)44-37-21-11-7-17-33(37)34-18-8-12-22-38(34)44;1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;/h5-12,15-19,21,23-28H,1-4,13-14H2;1-4,6-10H;/q-2;-1;+3.
What are the key properties of 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?
9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide has a molecular weight of 1006.20 g/mol, XLogP of 13.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[6-[6-(1H-carbazol-1-id-9-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-1H-carbazol-1-ide;iridium(3+);6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide is sourced from PubChem (CID 155607567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).