4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol

C36H29IrN4O2S- — CID 176588712

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
SMILESCC(C)(C)c1cc(-c2nccc3nc(-c4ccccc4)sc23)[c-]c2ccccc12.C[n+]1[c-]n2c(c1)oc1cccc(O)c12.[Ir]
InChIInChI=1S/C26H21N2S.C10H8N2O2.Ir/c1-26(2,3)21-16-19(15-18-11-7-8-12-20(18)21)23-24-22(13-14-27-23)28-25(29-24)17-9-5-4-6-10-17;1-11-5-9-12(6-11)10-7(13)3-2-4-8(10)14-9;/h4-14,16H,1-3H3;2-5,13H,1H3;/q-1;;
InChIKeyWVRNHVHPSWJVNS-UHFFFAOYSA-N
MW773.94 g/mol
LogP8.29
Rot. Bonds2

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol (PubChem CID 176588712) has the molecular formula C36H29IrN4O2S- and a molecular weight of 773.94 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
PubChem CID176588712
Molecular FormulaC36H29IrN4O2S-
Molecular Weight773.94 g/mol
Exact Mass774.16
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
SMILESCC(C)(C)c1cc(-c2nccc3nc(-c4ccccc4)sc23)[c-]c2ccccc12.C[n+]1[c-]n2c(c1)oc1cccc(O)c12.[Ir]
InChIInChI=1S/C26H21N2S.C10H8N2O2.Ir/c1-26(2,3)21-16-19(15-18-11-7-8-12-20(18)21)23-24-22(13-14-27-23)28-25(29-24)17-9-5-4-6-10-17;1-11-5-9-12(6-11)10-7(13)3-2-4-8(10)14-9;/h4-14,16H,1-3H3;2-5,13H,1H3;/q-1;;
InChIKeyWVRNHVHPSWJVNS-UHFFFAOYSA-N
XLogP8.29
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium
CID 168731005
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018450
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737
2-(1-benzofuran-3-yl)-7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718216
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
(Z)-1-(3-tert-butyl-2H-benzimidazol-2-id-1-yl)-3,3-dimethylbut-1-en-2-ol;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 172531765
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-6-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717962
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-7-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718023
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium
CID 172531762
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764390
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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol (CID 176588712) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol is CC(C)(C)c1cc(-c2nccc3nc(-c4ccccc4)sc23)[c-]c2ccccc12.C[n+]1[c-]n2c(c1)oc1cccc(O)c12.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
The InChIKey is WVRNHVHPSWJVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2S.C10H8N2O2.Ir/c1-26(2,3)21-16-19(15-18-11-7-8-12-20(18)21)23-24-22(13-14-27-23)28-25(29-24)17-9-5-4-6-10-17;1-11-5-9-12(6-11)10-7(13)3-2-4-8(10)14-9;/h4-14,16H,1-3H3;2-5,13H,1H3;/q-1;;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol has a molecular weight of 773.94 g/mol, XLogP of 8.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol is sourced from PubChem (CID 176588712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).