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

C40H47IrN2O2S- — CID 171742369

IUPAC7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1ccc(-c2cncc3ccsc23)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C27H23N2S.C13H24O2.Ir/c1-27(2,3)24-14-21(13-18-7-5-6-8-22(18)24)25-15-19(9-11-29(25)4)23-17-28-16-20-10-12-30-26(20)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-17H,4H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySTZQTJYCUWSKQA-DZTQYQPZSA-N
MW812.11 g/mol
LogP10.68
Rot. Bonds9

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

7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171742369) has the molecular formula C40H47IrN2O2S- and a molecular weight of 812.11 g/mol. Its IUPAC name is 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID171742369
Molecular FormulaC40H47IrN2O2S-
Molecular Weight812.11 g/mol
Exact Mass812.30
IUPAC Name7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1ccc(-c2cncc3ccsc23)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C27H23N2S.C13H24O2.Ir/c1-27(2,3)24-14-21(13-18-7-5-6-8-22(18)24)25-15-19(9-11-29(25)4)23-17-28-16-20-10-12-30-26(20)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-17H,4H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySTZQTJYCUWSKQA-DZTQYQPZSA-N
XLogP10.68
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.11
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742293
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742167
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742138
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741686
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741948
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435
4-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742428
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785
3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-7-(2-methylpropyl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742033
7-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(2-methylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741229

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171742369) is 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1ccc(-c2cncc3ccsc23)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir].
What is the InChIKey of 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is STZQTJYCUWSKQA-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H23N2S.C13H24O2.Ir/c1-27(2,3)24-14-21(13-18-7-5-6-8-22(18)24)25-15-19(9-11-29(25)4)23-17-28-16-20-10-12-30-26(20)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-17H,4H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 812.11 g/mol, XLogP of 10.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171742369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).