5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C46H52F3IrN2O3S- — CID 156665350

IUPAC5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H28F3N2OS.C13H24O2.Ir/c1-31(2,3)25-15-21(14-19-8-6-7-9-22(19)25)29-30-23(12-13-37-29)24(18-40-30)20-10-11-27-26(16-20)38-28(39-27)17-32(4,5)33(34,35)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,15-16,18H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyINRSPENODOSIPP-DZTQYQPZSA-N
MW962.21 g/mol
LogP14.02
Rot. Bonds11

About 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665350) has the molecular formula C46H52F3IrN2O3S- and a molecular weight of 962.21 g/mol. Its IUPAC name is 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665350
Molecular FormulaC46H52F3IrN2O3S-
Molecular Weight962.21 g/mol
Exact Mass962.33
IUPAC Name5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H28F3N2OS.C13H24O2.Ir/c1-31(2,3)25-15-21(14-19-8-6-7-9-22(19)25)29-30-23(12-13-37-29)24(18-40-30)20-10-11-27-26(16-20)38-28(39-27)17-32(4,5)33(34,35)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,15-16,18H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyINRSPENODOSIPP-DZTQYQPZSA-N
XLogP14.02
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.21
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(2-Pyridin-4-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 171347532
1-[5-(2-Pyridin-2-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 171349088
2-(3-Pentylsulfanylpyridin-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879852
2-(3-Isopropylthiopyridin-4-yl)-5-(trifluoromethyl)benzoxazole
CID 66879860
2-(3-Propylthiopyridin-4-yl)-5-(trifluoromethyl)benzoxazole
CID 66880564
2-(3-Benzylsulfanylpyridin-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880935
6-Fluoro-3-[2-(2-methylsulfanylethyl)-1,3-benzoxazol-5-yl]indole-1-carboxylic acid
CID 118386288
2-(3-Ethylsulfanylpyridin-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
CID 118554999
2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
CID 134179936
Ethane;2-[3-[(4-methylphenyl)methylsulfanyl]-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 144164385
2-[3-[(4-Methylphenyl)methylsulfanyl]-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 144164386
2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 146234053

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665350) is 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3c(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is INRSPENODOSIPP-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H28F3N2OS.C13H24O2.Ir/c1-31(2,3)25-15-21(14-19-8-6-7-9-22(19)25)29-30-23(12-13-37-29)24(18-40-30)20-10-11-27-26(16-20)38-28(39-27)17-32(4,5)33(34,35)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,15-16,18H,17H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 962.21 g/mol, XLogP of 14.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).