2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine

C161H126Ir11N11O2S-11 — CID 157370432

IUPAC2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
SMILESCC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]cccc2)c1.[C-]1=C(c2nc3ccccc3s2)Cc2ccccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ncccc1-c1ccccc1
InChIInChI=1S/4C17H12N.C16H10NS.6C12H10N.C5H8O2.11Ir/c1-3-8-14(9-4-1)16-12-7-13-18-17(16)15-10-5-2-6-11-15;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-6-12-10-13(9-11(12)5-1)16-17-14-7-3-4-8-15(14)18-16;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-4(6)3-5(2)7;;;;;;;;;;;/h1-10,12-13H;3*1-9,11-13H;1-8H,9H2;2-5,7-9H,1H3;2-6,8-9H,1H3;2*2-7,9H,1H3;2*2-5,7-9H,1H3;3,6H,1-2H3;;;;;;;;;;;/q11*-1;;;;;;;;;;;;
InChIKeySDIBHQZXFIQOOM-UHFFFAOYSA-N
MW4393.31 g/mol
LogP39.10
Rot. Bonds16

About 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine

2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine (PubChem CID 157370432) has the molecular formula C161H126Ir11N11O2S-11 and a molecular weight of 4393.31 g/mol. Its IUPAC name is 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
PubChem CID157370432
Molecular FormulaC161H126Ir11N11O2S-11
Molecular Weight4393.31 g/mol
Exact Mass4399.58
IUPAC Name2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
SMILESCC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]cccc2)c1.[C-]1=C(c2nc3ccccc3s2)Cc2ccccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ncccc1-c1ccccc1
InChIInChI=1S/4C17H12N.C16H10NS.6C12H10N.C5H8O2.11Ir/c1-3-8-14(9-4-1)16-12-7-13-18-17(16)15-10-5-2-6-11-15;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-6-12-10-13(9-11(12)5-1)16-17-14-7-3-4-8-15(14)18-16;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-4(6)3-5(2)7;;;;;;;;;;;/h1-10,12-13H;3*1-9,11-13H;1-8H,9H2;2-5,7-9H,1H3;2-6,8-9H,1H3;2*2-7,9H,1H3;2*2-5,7-9H,1H3;3,6H,1-2H3;;;;;;;;;;;/q11*-1;;;;;;;;;;;;
InChIKeySDIBHQZXFIQOOM-UHFFFAOYSA-N
XLogP39.10
TPSA179.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004393.31
LogP ≤ 539.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
The IUPAC name of 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine (CID 157370432) is 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine.
What is the SMILES notation for 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
The canonical SMILES for 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine is CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]cccc2)c1.[C-]1=C(c2nc3ccccc3s2)Cc2ccccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ncccc1-c1ccccc1.
What is the InChIKey of 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
The InChIKey is SDIBHQZXFIQOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H12N.C16H10NS.6C12H10N.C5H8O2.11Ir/c1-3-8-14(9-4-1)16-12-7-13-18-17(16)15-10-5-2-6-11-15;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-6-12-10-13(9-11(12)5-1)16-17-14-7-3-4-8-15(14)18-16;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-4(6)3-5(2)7;;;;;;;;;;;/h1-10,12-13H;3*1-9,11-13H;1-8H,9H2;2-5,7-9H,1H3;2-6,8-9H,1H3;2*2-7,9H,1H3;2*2-5,7-9H,1H3;3,6H,1-2H3;;;;;;;;;;;/q11*-1;;;;;;;;;;;;.
What are the key properties of 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine has a molecular weight of 4393.31 g/mol, XLogP of 39.10, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroinden-3-id-2-yl)-1,3-benzothiazole;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;3-phenyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;5-phenyl-2-phenylpyridine is sourced from PubChem (CID 157370432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).