1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

C40H23FIrN2S-2 — CID 176775886

IUPAC1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESFc1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)sc5ccccc56)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H15FNS.C11H8N.Ir/c30-19-7-10-20-17(15-19)5-8-22-21(20)11-12-26-23(22)13-14-31-29(26)18-6-9-25-24-3-1-2-4-27(24)32-28(25)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-5,7-16H;1-6,8-9H;/q2*-1;
InChIKeyFVOJAPGWVKPOAY-UHFFFAOYSA-N
MW774.92 g/mol
LogP11.06
Rot. Bonds2

About 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (PubChem CID 176775886) has the molecular formula C40H23FIrN2S-2 and a molecular weight of 774.92 g/mol. Its IUPAC name is 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
PubChem CID176775886
Molecular FormulaC40H23FIrN2S-2
Molecular Weight774.92 g/mol
Exact Mass775.12
IUPAC Name1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESFc1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)sc5ccccc56)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H15FNS.C11H8N.Ir/c30-19-7-10-20-17(15-19)5-8-22-21(20)11-12-26-23(22)13-14-31-29(26)18-6-9-25-24-3-1-2-4-27(24)32-28(25)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-5,7-16H;1-6,8-9H;/q2*-1;
InChIKeyFVOJAPGWVKPOAY-UHFFFAOYSA-N
XLogP11.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
2-(2H-dibenzothiophen-2-id-3-yl)-4-methylpyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine
CID 170925050
1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775895
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
CID 58987207

Frequently Asked Questions

What is the IUPAC name of 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The IUPAC name of 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (CID 176775886) is 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The canonical SMILES for 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is Fc1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)sc5ccccc56)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The InChIKey is FVOJAPGWVKPOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15FNS.C11H8N.Ir/c30-19-7-10-20-17(15-19)5-8-22-21(20)11-12-26-23(22)13-14-31-29(26)18-6-9-25-24-3-1-2-4-27(24)32-28(25)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-5,7-16H;1-6,8-9H;/q2*-1;.
What are the key properties of 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine has a molecular weight of 774.92 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 176775886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).