5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid

C154H136BrClCuI2N22O6S — CID 161484539

IUPAC5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid
SMILESBrc1ccc2c(c1)C=NC2.CCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(-c5cnn(C)c5)cc34)ccn2)CC1.Cn1cc(-c2ccc3c(c2)C(I)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C=NC3)cn1.Cn1cc(-c2ccc3c(c2)c(-c2ccnc(Cl)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cn1cc(-c2ccc3c(c2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=C(O)c1cccs1.[Cu]
InChIInChI=1S/C43H40N6O2.C35H26ClN5.C30H23IN4.C12H10IN3.C12H11N3.C9H16O2.C8H6BrN.C5H4O2S.Cu/c1-3-51-42(50)31-22-25-48(26-23-31)40-28-33(21-24-44-40)41-38-27-32(34-29-45-47(2)30-34)19-20-39(38)49(46-41)43(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37;1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-21-23(20-32-34)22-17-18-28-27(19-22)29(31)33-35(28)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-16-7-10(6-15-16)8-2-3-9-5-14-12(13)11(9)4-8;1-15-8-12(7-14-15)9-2-3-10-5-13-6-11(10)4-9;1-2-11-9(10)8-6-4-3-5-7-8;9-8-2-1-6-4-10-5-7(6)3-8;6-5(7)4-2-1-3-8-4;/h4-21,24,27-31H,3,22-23,25-26H2,1-2H3;2-24H,1H3;2-21H,1H3;2-4,6-7H,5H2,1H3;2-4,6-8H,5H2,1H3;8H,2-7H2,1H3;1-3,5H,4H2;1-3H,(H,6,7);
InChIKeyTVFHXBSNGVTFSX-UHFFFAOYSA-N
MW2855.71 g/mol
LogP33.75
Rot. Bonds25

About 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid

5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid (PubChem CID 161484539) has the molecular formula C154H136BrClCuI2N22O6S and a molecular weight of 2855.71 g/mol. Its IUPAC name is 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid
PubChem CID161484539
Molecular FormulaC154H136BrClCuI2N22O6S
Molecular Weight2855.71 g/mol
Exact Mass2851.70
IUPAC Name5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid
SMILESBrc1ccc2c(c1)C=NC2.CCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(-c5cnn(C)c5)cc34)ccn2)CC1.Cn1cc(-c2ccc3c(c2)C(I)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C=NC3)cn1.Cn1cc(-c2ccc3c(c2)c(-c2ccnc(Cl)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cn1cc(-c2ccc3c(c2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=C(O)c1cccs1.[Cu]
InChIInChI=1S/C43H40N6O2.C35H26ClN5.C30H23IN4.C12H10IN3.C12H11N3.C9H16O2.C8H6BrN.C5H4O2S.Cu/c1-3-51-42(50)31-22-25-48(26-23-31)40-28-33(21-24-44-40)41-38-27-32(34-29-45-47(2)30-34)19-20-39(38)49(46-41)43(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37;1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-21-23(20-32-34)22-17-18-28-27(19-22)29(31)33-35(28)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-16-7-10(6-15-16)8-2-3-9-5-14-12(13)11(9)4-8;1-15-8-12(7-14-15)9-2-3-10-5-13-6-11(10)4-9;1-2-11-9(10)8-6-4-3-5-7-8;9-8-2-1-6-4-10-5-7(6)3-8;6-5(7)4-2-1-3-8-4;/h4-21,24,27-31H,3,22-23,25-26H2,1-2H3;2-24H,1H3;2-21H,1H3;2-4,6-7H,5H2,1H3;2-4,6-8H,5H2,1H3;8H,2-7H2,1H3;1-3,5H,4H2;1-3H,(H,6,7);
InChIKeyTVFHXBSNGVTFSX-UHFFFAOYSA-N
XLogP33.75
TPSA298.56 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002855.71
LogP ≤ 533.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid (CID 161484539) is 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid is Brc1ccc2c(c1)C=NC2.CCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(-c5cnn(C)c5)cc34)ccn2)CC1.Cn1cc(-c2ccc3c(c2)C(I)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C=NC3)cn1.Cn1cc(-c2ccc3c(c2)c(-c2ccnc(Cl)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.Cn1cc(-c2ccc3c(c2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O=C(O)c1cccs1.[Cu].
What is the InChIKey of 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid?
The InChIKey is TVFHXBSNGVTFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6O2.C35H26ClN5.C30H23IN4.C12H10IN3.C12H11N3.C9H16O2.C8H6BrN.C5H4O2S.Cu/c1-3-51-42(50)31-22-25-48(26-23-31)40-28-33(21-24-44-40)41-38-27-32(34-29-45-47(2)30-34)19-20-39(38)49(46-41)43(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37;1-40-24-27(23-38-40)25-17-18-32-31(21-25)34(26-19-20-37-33(36)22-26)39-41(32)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-21-23(20-32-34)22-17-18-28-27(19-22)29(31)33-35(28)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-16-7-10(6-15-16)8-2-3-9-5-14-12(13)11(9)4-8;1-15-8-12(7-14-15)9-2-3-10-5-13-6-11(10)4-9;1-2-11-9(10)8-6-4-3-5-7-8;9-8-2-1-6-4-10-5-7(6)3-8;6-5(7)4-2-1-3-8-4;/h4-21,24,27-31H,3,22-23,25-26H2,1-2H3;2-24H,1H3;2-21H,1H3;2-4,6-7H,5H2,1H3;2-4,6-8H,5H2,1H3;8H,2-7H2,1H3;1-3,5H,4H2;1-3H,(H,6,7);.
What are the key properties of 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid?
5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid has a molecular weight of 2855.71 g/mol, XLogP of 33.75, 25 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-isoindole;3-(2-chloro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole;copper;ethyl cyclohexanecarboxylate;ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate;3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-iodo-5-(1-methylpyrazol-4-yl)-1-tritylindazole;5-(1-methylpyrazol-4-yl)-1H-isoindole;thiophene-2-carboxylic acid is sourced from PubChem (CID 161484539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).