6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C145H141Ir5N7O11S2-6 — CID 157249044

IUPAC6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc[c-]c(-c2nsc3cc(C(C)(C)C)ccc23)c1.CCC(=O)C=C(O)CC.Cc1nc(C(=O)O)c(C)c(C)c1C.O=C(C=C(O)C1CCCC1)C1CCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2cc3ccc4ccccc4c3cc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccccc3cc12
InChIInChI=1S/C21H12NO.C21H24NS.C17H10NS.C15H10N.C15H24O2.2C13H8NO.C13H20O2.C10H13NO2.C7H12O2.5Ir/c1-2-7-15(8-3-1)21-19-13-18-16(12-20(19)23-22-21)11-10-14-6-4-5-9-17(14)18;1-20(2,3)15-9-7-8-14(12-15)19-17-11-10-16(21(4,5)6)13-18(17)23-22-19;1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;1-5-6(2)8(4)11-9(7(5)3)10(12)13;1-3-6(8)5-7(9)4-2;;;;;/h1-7,9-13H;7,9-13H,1-6H3;1-6,8-11H;1-7,9-11H;11-13,16H,1-10H2;2*1-6,8-9H;9-11,14H,1-8H2;1-4H3,(H,12,13);5,8H,3-4H2,1-2H3;;;;;/q4*-1;;2*-1;;;;;;;;
InChIKeyMQTCSWYTTSXYLX-UHFFFAOYSA-N
MW3182.98 g/mol
LogP38.52
Rot. Bonds16

About 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid

6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 157249044) has the molecular formula C145H141Ir5N7O11S2-6 and a molecular weight of 3182.98 g/mol. Its IUPAC name is 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID157249044
Molecular FormulaC145H141Ir5N7O11S2-6
Molecular Weight3182.98 g/mol
Exact Mass3184.83
IUPAC Name6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc[c-]c(-c2nsc3cc(C(C)(C)C)ccc23)c1.CCC(=O)C=C(O)CC.Cc1nc(C(=O)O)c(C)c(C)c1C.O=C(C=C(O)C1CCCC1)C1CCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2cc3ccc4ccccc4c3cc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccccc3cc12
InChIInChI=1S/C21H12NO.C21H24NS.C17H10NS.C15H10N.C15H24O2.2C13H8NO.C13H20O2.C10H13NO2.C7H12O2.5Ir/c1-2-7-15(8-3-1)21-19-13-18-16(12-20(19)23-22-21)11-10-14-6-4-5-9-17(14)18;1-20(2,3)15-9-7-8-14(12-15)19-17-11-10-16(21(4,5)6)13-18(17)23-22-19;1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;1-5-6(2)8(4)11-9(7(5)3)10(12)13;1-3-6(8)5-7(9)4-2;;;;;/h1-7,9-13H;7,9-13H,1-6H3;1-6,8-11H;1-7,9-11H;11-13,16H,1-10H2;2*1-6,8-9H;9-11,14H,1-8H2;1-4H3,(H,12,13);5,8H,3-4H2,1-2H3;;;;;/q4*-1;;2*-1;;;;;;;;
InChIKeyMQTCSWYTTSXYLX-UHFFFAOYSA-N
XLogP38.52
TPSA278.85 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003182.98
LogP ≤ 538.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 157249044) is 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid is CC(C)(C)c1cc[c-]c(-c2nsc3cc(C(C)(C)C)ccc23)c1.CCC(=O)C=C(O)CC.Cc1nc(C(=O)O)c(C)c(C)c1C.O=C(C=C(O)C1CCCC1)C1CCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2cc3ccc4ccccc4c3cc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccccc3cc12.
What is the InChIKey of 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is MQTCSWYTTSXYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12NO.C21H24NS.C17H10NS.C15H10N.C15H24O2.2C13H8NO.C13H20O2.C10H13NO2.C7H12O2.5Ir/c1-2-7-15(8-3-1)21-19-13-18-16(12-20(19)23-22-21)11-10-14-6-4-5-9-17(14)18;1-20(2,3)15-9-7-8-14(12-15)19-17-11-10-16(21(4,5)6)13-18(17)23-22-19;1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;1-5-6(2)8(4)11-9(7(5)3)10(12)13;1-3-6(8)5-7(9)4-2;;;;;/h1-7,9-13H;7,9-13H,1-6H3;1-6,8-11H;1-7,9-11H;11-13,16H,1-10H2;2*1-6,8-9H;9-11,14H,1-8H2;1-4H3,(H,12,13);5,8H,3-4H2,1-2H3;;;;;/q4*-1;;2*-1;;;;;;;;.
What are the key properties of 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 3182.98 g/mol, XLogP of 38.52, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(3-tert-butylbenzene-6-id-1-yl)-1,2-benzothiazole;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;5-hydroxyhept-4-en-3-one;pentakis(iridium);3-phenylbenzo[f][1,2]benzothiazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;10-phenylnaphtho[1,2-f][1,2]benzoxazole;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 157249044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).