iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine

C42H27IrN3O-2 — CID 176779525

IUPACiridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine
SMILESCc1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc2cnccc2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H19N2O.C11H8N.Ir/c1-19-17-33-29(16-28(19)22-9-10-23-18-32-14-13-21(23)15-22)27-8-4-7-25-26-12-11-20-5-2-3-6-24(20)30(26)34-31(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-18H,1H3;1-6,8-9H;/q2*-1;
InChIKeyXFTJJLZIWUULAF-UHFFFAOYSA-N
MW781.92 g/mol
LogP10.67
Rot. Bonds3

About iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine

iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine (PubChem CID 176779525) has the molecular formula C42H27IrN3O-2 and a molecular weight of 781.92 g/mol. Its IUPAC name is iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine
PubChem CID176779525
Molecular FormulaC42H27IrN3O-2
Molecular Weight781.92 g/mol
Exact Mass782.18
IUPAC Nameiridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine
SMILESCc1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc2cnccc2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H19N2O.C11H8N.Ir/c1-19-17-33-29(16-28(19)22-9-10-23-18-32-14-13-21(23)15-22)27-8-4-7-25-26-12-11-20-5-2-3-6-24(20)30(26)34-31(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-18H,1H3;1-6,8-9H;/q2*-1;
InChIKeyXFTJJLZIWUULAF-UHFFFAOYSA-N
XLogP10.67
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.92
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779542
iridium;2-methyl-8-[5-methyl-4-(6-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-methyl-2-phenylpyridine
CID 176779523
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
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522714
iridium;3-(7-phenyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575511
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine
CID 168830040
iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522979
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164826646
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-3-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164824410
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581

Frequently Asked Questions

What is the IUPAC name of iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine?
The IUPAC name of iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine (CID 176779525) is iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine.
What is the SMILES notation for iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine?
The canonical SMILES for iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine is Cc1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc2cnccc2c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine?
The InChIKey is XFTJJLZIWUULAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O.C11H8N.Ir/c1-19-17-33-29(16-28(19)22-9-10-23-18-32-14-13-21(23)15-22)27-8-4-7-25-26-12-11-20-5-2-3-6-24(20)30(26)34-31(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-18H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine?
iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine has a molecular weight of 781.92 g/mol, XLogP of 10.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine is sourced from PubChem (CID 176779525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).