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

C42H53IrN2O2S- — CID 164796372

IUPAC6-(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
SMILESCC(C)(C)Cc1cc(-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/C29H29N2S.C13H24O2.Ir/c1-28(2,3)15-23-12-21(18-32-23)25-14-27(31-17-22(25)16-30)20-11-19-9-7-8-10-24(19)26(13-20)29(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12-14,17-18H,15H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYDRSYAKAHXEPBP-DZTQYQPZSA-N
MW842.18 g/mol
LogP12.06
Rot. Bonds10

About 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

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 (PubChem CID 164796372) has the molecular formula C42H53IrN2O2S- and a molecular weight of 842.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID164796372
Molecular FormulaC42H53IrN2O2S-
Molecular Weight842.18 g/mol
Exact Mass842.35
IUPAC Name6-(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
SMILESCC(C)(C)Cc1cc(-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/C29H29N2S.C13H24O2.Ir/c1-28(2,3)15-23-12-21(18-32-23)25-14-27(31-17-22(25)16-30)20-11-19-9-7-8-10-24(19)26(13-20)29(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12-14,17-18H,15H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYDRSYAKAHXEPBP-DZTQYQPZSA-N
XLogP12.06
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.18
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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
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
[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
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
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
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
3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741584
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166501416
4-(1-benzofuran-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 164729408
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-methylpyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Cc1cc(-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-[5-(2,2-dimethylpropyl)thiophen-3-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is YDRSYAKAHXEPBP-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H29N2S.C13H24O2.Ir/c1-28(2,3)15-23-12-21(18-32-23)25-14-27(31-17-22(25)16-30)20-11-19-9-7-8-10-24(19)26(13-20)29(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12-14,17-18H,15H2,1-6H3;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-[5-(2,2-dimethylpropyl)thiophen-3-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-[5-(2,2-dimethylpropyl)thiophen-3-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 842.18 g/mol, XLogP of 12.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164796372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).