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

C44H32IrN2S-2 — CID 176775747

IUPAC8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)sc5ccccc56)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H24NS.C11H8N.Ir/c1-33(2,3)22-10-13-23-20(18-22)8-11-25-24(23)14-15-29-26(25)16-17-34-32(29)21-9-12-28-27-6-4-5-7-30(27)35-31(28)19-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-19H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyBMGDTUDMRDXRFA-UHFFFAOYSA-N
MW813.04 g/mol
LogP12.22
Rot. Bonds2

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

8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (PubChem CID 176775747) has the molecular formula C44H32IrN2S-2 and a molecular weight of 813.04 g/mol. Its IUPAC name is 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
PubChem CID176775747
Molecular FormulaC44H32IrN2S-2
Molecular Weight813.04 g/mol
Exact Mass813.19
IUPAC Name8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)sc5ccccc56)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H24NS.C11H8N.Ir/c1-33(2,3)22-10-13-23-20(18-22)8-11-25-24(23)14-15-29-26(25)16-17-34-32(29)21-9-12-28-27-6-4-5-7-30(27)35-31(28)19-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-19H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyBMGDTUDMRDXRFA-UHFFFAOYSA-N
XLogP12.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.04
LogP ≤ 512.22
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

1-(2H-dibenzothiophen-2-id-3-yl)-8-fluoronaphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775886
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
CID 164803437
CID 164803437
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
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline
CID 162112410
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 167425364
CID 168766465
CID 168766465
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
CID 167354972

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The IUPAC name of 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (CID 176775747) is 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The canonical SMILES for 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is CC(C)(C)c1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)sc5ccccc56)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The InChIKey is BMGDTUDMRDXRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24NS.C11H8N.Ir/c1-33(2,3)22-10-13-23-20(18-22)8-11-25-24(23)14-15-29-26(25)16-17-34-32(29)21-9-12-28-27-6-4-5-7-30(27)35-31(28)19-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-19H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine has a molecular weight of 813.04 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 176775747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).