2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C44H54IrNO2S- — CID 171718035

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1sc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)cc2c1C.[Ir]
InChIInChI=1S/C29H26NS.C15H28O2.Ir/c1-18-19(2)31-28-11-10-20(15-25(18)28)21-12-13-30-27(17-21)23-14-22-8-6-7-9-24(22)26(16-23)29(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13,15-17H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyWZDYSNBZFNRKBQ-SWPBDETKSA-N
MW853.21 g/mol
LogP13.15
Rot. Bonds9

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171718035) has the molecular formula C44H54IrNO2S- and a molecular weight of 853.21 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID171718035
Molecular FormulaC44H54IrNO2S-
Molecular Weight853.21 g/mol
Exact Mass853.35
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1sc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)cc2c1C.[Ir]
InChIInChI=1S/C29H26NS.C15H28O2.Ir/c1-18-19(2)31-28-11-10-20(15-25(18)28)21-12-13-30-27(17-21)23-14-22-8-6-7-9-24(22)26(16-23)29(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13,15-17H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyWZDYSNBZFNRKBQ-SWPBDETKSA-N
XLogP13.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.21
LogP ≤ 513.15
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'}

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Related Compounds

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[3-(2-methylpropyl)-1-benzothiophen-5-yl]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742177
2-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-6-(2-methylpropyl)thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742288
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717844
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741742
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718148
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741447
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450451
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741397
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741684
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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742069
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164702989
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-7-yl]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742363

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171718035) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1sc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)cc2c1C.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is WZDYSNBZFNRKBQ-SWPBDETKSA-N. The full InChI is InChI=1S/C29H26NS.C15H28O2.Ir/c1-18-19(2)31-28-11-10-20(15-25(18)28)21-12-13-30-27(17-21)23-14-22-8-6-7-9-24(22)26(16-23)29(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13,15-17H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 853.21 g/mol, XLogP of 13.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171718035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).