6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine

C39H30F2IrN2O-2 — CID 167337868

IUPAC6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine
SMILESCc1[c-]c(-c2nccc3cc(C4CCC(F)(F)CC4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H22F2NO.C11H8N.Ir/c1-17-14-23-22-4-2-3-5-25(22)32-27(23)24(15-17)26-21-7-6-19(16-20(21)10-13-31-26)18-8-11-28(29,30)12-9-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,10,13-14,16,18H,8-9,11-12H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyJEYSQFJJUIPCGY-UHFFFAOYSA-N
MW772.90 g/mol
LogP10.75
Rot. Bonds3

About 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine

6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine (PubChem CID 167337868) has the molecular formula C39H30F2IrN2O-2 and a molecular weight of 772.90 g/mol. Its IUPAC name is 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine
PubChem CID167337868
Molecular FormulaC39H30F2IrN2O-2
Molecular Weight772.90 g/mol
Exact Mass773.20
IUPAC Name6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine
SMILESCc1[c-]c(-c2nccc3cc(C4CCC(F)(F)CC4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H22F2NO.C11H8N.Ir/c1-17-14-23-22-4-2-3-5-25(22)32-27(23)24(15-17)26-21-7-6-19(16-20(21)10-13-31-26)18-8-11-28(29,30)12-9-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,10,13-14,16,18H,8-9,11-12H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyJEYSQFJJUIPCGY-UHFFFAOYSA-N
XLogP10.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
1-Dibenzofuran-4-ylisoquinoline
CID 459769
8-[(R)-1-benzofuran-5-yl-(4-fluorophenyl)methyl]quinoline
CID 134956522
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-5'-(furan-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908886
6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
2-(Dibenzo[b,d]furan-4-yl)pyridine
CID 59500175
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3-dihydropyrrol-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9824828
1-Cyclohexyl-4-[4-(6-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9868302
1-Cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9911531
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
1-Cyclohexyl-4-[5-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912783
3-[1-[2-(1-Benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyridin-3-ylindole
CID 10239365

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?
The IUPAC name of 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine (CID 167337868) is 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?
The canonical SMILES for 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine is Cc1[c-]c(-c2nccc3cc(C4CCC(F)(F)CC4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?
The InChIKey is JEYSQFJJUIPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2NO.C11H8N.Ir/c1-17-14-23-22-4-2-3-5-25(22)32-27(23)24(15-17)26-21-7-6-19(16-20(21)10-13-31-26)18-8-11-28(29,30)12-9-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,10,13-14,16,18H,8-9,11-12H2,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine?
6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine has a molecular weight of 772.90 g/mol, XLogP of 10.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 167337868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).