7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C47H59FIrNO2S- — CID 171746697

IUPAC7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C(C)(C)C)cc(-c3nccc4c(C)c(-c5ccc(CC(C)(C)F)cc5)sc34)[c-]c2c1.[Ir]
InChIInChI=1S/C34H35FNS.C13H24O2.Ir/c1-20-15-21(2)29-25(16-20)17-26(18-28(29)33(4,5)6)30-32-27(13-14-36-30)22(3)31(37-32)24-11-9-23(10-12-24)19-34(7,8)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18H,19H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXHNSFOGIPQISEO-DZTQYQPZSA-N
MW913.28 g/mol
LogP13.96
Rot. Bonds11

About 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171746697) has the molecular formula C47H59FIrNO2S- and a molecular weight of 913.28 g/mol. Its IUPAC name is 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID171746697
Molecular FormulaC47H59FIrNO2S-
Molecular Weight913.28 g/mol
Exact Mass913.39
IUPAC Name7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C(C)(C)C)cc(-c3nccc4c(C)c(-c5ccc(CC(C)(C)F)cc5)sc34)[c-]c2c1.[Ir]
InChIInChI=1S/C34H35FNS.C13H24O2.Ir/c1-20-15-21(2)29-25(16-20)17-26(18-28(29)33(4,5)6)30-32-27(13-14-36-30)22(3)31(37-32)24-11-9-23(10-12-24)19-34(7,8)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18H,19H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXHNSFOGIPQISEO-DZTQYQPZSA-N
XLogP13.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.28
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
CID 164705043
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703080
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;bis(7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine);pentakis(iridium)
CID 163452672
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703185
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine);7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;tetrakis(6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one);pentakis(iridium)
CID 163724710
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-isocyanothieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164783393
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703204
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
4-deuterio-7-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164705012

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171746697) is 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C(C)(C)C)cc(-c3nccc4c(C)c(-c5ccc(CC(C)(C)F)cc5)sc34)[c-]c2c1.[Ir].
What is the InChIKey of 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is XHNSFOGIPQISEO-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H35FNS.C13H24O2.Ir/c1-20-15-21(2)29-25(16-20)17-26(18-28(29)33(4,5)6)30-32-27(13-14-36-30)22(3)31(37-32)24-11-9-23(10-12-24)19-34(7,8)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18H,19H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 913.28 g/mol, XLogP of 13.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-5,7-dimethyl-1H-naphthalen-1-id-2-yl)-2-[4-(2-fluoro-2-methylpropyl)phenyl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171746697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).