6-[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 156665401

IUPAC6-[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(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)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)20-10-11-26-27(16-20)39-28(38-26)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-;
InChIKeyXGRYKEJCWFAPPP-DZTQYQPZSA-N
MW962.21 g/mol
LogP14.02
Rot. Bonds11

About 6-[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

6-[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 156665401) has the molecular formula C46H52F3IrN2O3S- and a molecular weight of 962.21 g/mol. Its IUPAC name is 6-[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 Name6-[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 CID156665401
Molecular FormulaC46H52F3IrN2O3S-
Molecular Weight962.21 g/mol
Exact Mass962.33
IUPAC Name6-[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(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)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)20-10-11-26-27(16-20)39-28(38-26)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-;
InChIKeyXGRYKEJCWFAPPP-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'}

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Related Compounds

2-(3-Ethylsulfanylpyridin-2-yl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 90338146
2-(3-Ethylsulfanylpyridin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 90338169
2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
CID 134179936
2-(3-Ethylsulfonyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 141627066
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
6-[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 156665281
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
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
6-[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 156665356
6-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 156665384
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-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 156665427

Frequently Asked Questions

What is the IUPAC name of 6-[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 6-[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 156665401) is 6-[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 6-[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 6-[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(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)csc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 6-[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 XGRYKEJCWFAPPP-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)20-10-11-26-27(16-20)39-28(38-26)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 6-[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?
6-[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 6-[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 156665401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).