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

C46H58IrNO2S- — CID 171742177

IUPAC2-(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
SMILESCC(C)Cc1csc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)cc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C31H30NS.C15H28O2.Ir/c1-20(2)14-25-19-33-30-11-10-21(16-27(25)30)22-12-13-32-29(18-22)24-15-23-8-6-7-9-26(23)28(17-24)31(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13,16-20H,14H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyVDCIHIQKNXVKBT-SWPBDETKSA-N
MW881.26 g/mol
LogP13.73
Rot. Bonds11

About 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

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 (PubChem CID 171742177) has the molecular formula C46H58IrNO2S- and a molecular weight of 881.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID171742177
Molecular FormulaC46H58IrNO2S-
Molecular Weight881.26 g/mol
Exact Mass881.38
IUPAC Name2-(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
SMILESCC(C)Cc1csc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)cc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C31H30NS.C15H28O2.Ir/c1-20(2)14-25-19-33-30-11-10-21(16-27(25)30)22-12-13-32-29(18-22)24-15-23-8-6-7-9-26(23)28(17-24)31(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13,16-20H,14H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyVDCIHIQKNXVKBT-SWPBDETKSA-N
XLogP13.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.26
LogP ≤ 513.73
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

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-[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
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
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
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
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
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742042
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742108
5-[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-hydroxynon-5-en-4-one;iridium
CID 171742086
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1csc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)cc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of 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?
The InChIKey is VDCIHIQKNXVKBT-SWPBDETKSA-N. The full InChI is InChI=1S/C31H30NS.C15H28O2.Ir/c1-20(2)14-25-19-33-30-11-10-21(16-27(25)30)22-12-13-32-29(18-22)24-15-23-8-6-7-9-26(23)28(17-24)31(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13,16-20H,14H2,1-5H3;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-[3-(2-methylpropyl)-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-[3-(2-methylpropyl)-1-benzothiophen-5-yl]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 881.26 g/mol, XLogP of 13.73, 11 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-[3-(2-methylpropyl)-1-benzothiophen-5-yl]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171742177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).