6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C41H52IrN3O2S- — CID 164796362

IUPAC6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)Cc1nc(-c2cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc2C#N)cs1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H28N3S.C13H24O2.Ir/c1-27(2,3)14-26-31-25(17-32-26)22-13-24(30-16-20(22)15-29)19-11-18-9-7-8-10-21(18)23(12-19)28(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12-13,16-17H,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBUHJSHLZIHPGHS-DZTQYQPZSA-N
MW843.17 g/mol
LogP11.45
Rot. Bonds10

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

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164796362) has the molecular formula C41H52IrN3O2S- and a molecular weight of 843.17 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164796362
Molecular FormulaC41H52IrN3O2S-
Molecular Weight843.17 g/mol
Exact Mass843.34
IUPAC Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)Cc1nc(-c2cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc2C#N)cs1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H28N3S.C13H24O2.Ir/c1-27(2,3)14-26-31-25(17-32-26)22-13-24(30-16-20(22)15-29)19-11-18-9-7-8-10-21(18)23(12-19)28(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12-13,16-17H,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBUHJSHLZIHPGHS-DZTQYQPZSA-N
XLogP11.45
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.17
LogP ≤ 511.45
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

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(2,2-dimethylpropyl)thiophen-3-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796372
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796323
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluorophenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796386
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484578
2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-methyl-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665418
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
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-trifluorosilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796384
1-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-2,2,2-trifluoroethanone;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796419
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170520922
4-(1-benzothiophen-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729402
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
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 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164796362) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)Cc1nc(-c2cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc2C#N)cs1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is BUHJSHLZIHPGHS-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H28N3S.C13H24O2.Ir/c1-27(2,3)14-26-31-25(17-32-26)22-13-24(30-16-20(22)15-29)19-11-18-9-7-8-10-21(18)23(12-19)28(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12-13,16-17H,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 843.17 g/mol, XLogP of 11.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164796362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).