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

C43H29IrN3O-2 — CID 176779378

IUPACiridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine
SMILESCc1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc2ncccc2c1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H21N2O.C11H8N.Ir/c1-19-18-34-30(17-28(19)22-14-15-29-23(20(22)2)11-6-16-33-29)27-10-5-9-25-26-13-12-21-7-3-4-8-24(21)31(26)35-32(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-18H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyMAAXANMAGYAJOV-UHFFFAOYSA-N
MW795.94 g/mol
LogP10.98
Rot. Bonds3

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

iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine (PubChem CID 176779378) has the molecular formula C43H29IrN3O-2 and a molecular weight of 795.94 g/mol. Its IUPAC name is iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine
PubChem CID176779378
Molecular FormulaC43H29IrN3O-2
Molecular Weight795.94 g/mol
Exact Mass796.20
IUPAC Nameiridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine
SMILESCc1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc2ncccc2c1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H21N2O.C11H8N.Ir/c1-19-18-34-30(17-28(19)22-14-15-29-23(20(22)2)11-6-16-33-29)27-10-5-9-25-26-13-12-21-7-3-4-8-24(21)31(26)35-32(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-18H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyMAAXANMAGYAJOV-UHFFFAOYSA-N
XLogP10.98
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.94
LogP ≤ 510.98
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;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine
CID 176779525
8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-5-methyl-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176779118
iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779152
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-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-3-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164824410
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;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-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522979
CID 177294929
CID 177294929
6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164827238
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
2-(7-fluoro-6-naphthalen-1-yl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 165386052

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine?
The IUPAC name of 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) is iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine.
What is the SMILES notation for iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine?
The canonical SMILES for iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine is Cc1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc2ncccc2c1C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine?
The InChIKey is MAAXANMAGYAJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N2O.C11H8N.Ir/c1-19-18-34-30(17-28(19)22-14-15-29-23(20(22)2)11-6-16-33-29)27-10-5-9-25-26-13-12-21-7-3-4-8-24(21)31(26)35-32(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-18H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine?
iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine has a molecular weight of 795.94 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine is sourced from PubChem (CID 176779378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).