5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[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

C49H58F3IrN2O3S- — CID 156665291

IUPAC5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[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)c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C36H34F3N2OS.C13H24O2.Ir/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17-18,20H,19H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYUQAREJADWMQHK-DZTQYQPZSA-N
MW1004.29 g/mol
LogP15.14
Rot. Bonds12

About 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[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)-2-propan-2-ylthieno[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 156665291) has the molecular formula C49H58F3IrN2O3S- and a molecular weight of 1004.29 g/mol. Its IUPAC name is 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[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)-2-propan-2-ylthieno[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 CID156665291
Molecular FormulaC49H58F3IrN2O3S-
Molecular Weight1004.29 g/mol
Exact Mass1004.38
IUPAC Name5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[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)c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C36H34F3N2OS.C13H24O2.Ir/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17-18,20H,19H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYUQAREJADWMQHK-DZTQYQPZSA-N
XLogP15.14
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.29
LogP ≤ 515.14
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)-2-propan-2-ylthieno[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

2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
2-[3-(Phenylthio)pyridin-4-yl]-5-(trifluoromethyl)benzoxazole
CID 66880037
2-(3-Tert-butylsulfanylpyridin-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880574
2-(5-Cyclopropyl-3-ethylsulfanylpyridin-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
CID 146268985
1-[4-Ethylsulfonyl-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
CID 154691053
2-(5-Cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
2-(5-Cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660472
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665244
5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665272
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665274
5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665316
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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[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)-2-propan-2-ylthieno[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 156665291) is 5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[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)-2-propan-2-ylthieno[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)-2-propan-2-ylthieno[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)c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1.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)-2-propan-2-ylthieno[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 YUQAREJADWMQHK-DZTQYQPZSA-N. The full InChI is InChI=1S/C36H34F3N2OS.C13H24O2.Ir/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17-18,20H,19H2,1-7H3;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)-2-propan-2-ylthieno[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)-2-propan-2-ylthieno[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 1004.29 g/mol, XLogP of 15.14, 12 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)-2-propan-2-ylthieno[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 156665291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).