6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine

C40H30IrN2S-2 — CID 167354972

IUPAC6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1cc(-c2nc3ccccc3c3sc4ccccc4c23)[c-]c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H22NS.C11H8N.Ir/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-26-22-13-7-9-15-25(22)31-28(26)21-12-6-8-14-24(21)30-27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyTVRXQONOOPLSHJ-UHFFFAOYSA-N
MW762.98 g/mol
LogP11.07
Rot. Bonds2

About 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine (PubChem CID 167354972) has the molecular formula C40H30IrN2S-2 and a molecular weight of 762.98 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
PubChem CID167354972
Molecular FormulaC40H30IrN2S-2
Molecular Weight762.98 g/mol
Exact Mass763.18
IUPAC Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1cc(-c2nc3ccccc3c3sc4ccccc4c23)[c-]c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H22NS.C11H8N.Ir/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-26-22-13-7-9-15-25(22)31-28(26)21-12-6-8-14-24(21)30-27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyTVRXQONOOPLSHJ-UHFFFAOYSA-N
XLogP11.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 511.07
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

iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354968
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 167354782
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylthieno[3,2-c][1,5]naphthyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570264
iridium;tris(2-phenylpyridine)
CID 23386734
4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium
CID 164802750
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
CID 176584077
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)-[1]benzothiolo[3,2-h]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073434

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine?
The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine (CID 167354972) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine?
The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine is CC(C)(C)c1cc(-c2nc3ccccc3c3sc4ccccc4c23)[c-]c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine?
The InChIKey is TVRXQONOOPLSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22NS.C11H8N.Ir/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-26-22-13-7-9-15-25(22)31-28(26)21-12-6-8-14-24(21)30-27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine?
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine has a molecular weight of 762.98 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 167354972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).