cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline

C103H108BI2N17O8Si2 — CID 161039175

About cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline

cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline (PubChem CID 161039175) has the molecular formula C103H108BI2N17O8Si2 and a molecular weight of 2032.90 g/mol. Its IUPAC name is cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline.

Molecular Properties

• Compound Name: cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline
• PubChem CID: 161039175
• Molecular Formula: C103H108BI2N17O8Si2
• Molecular Weight: 2032.90 g/mol
• Exact Mass: 2031.63
• IUPAC Name: cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline
• SMILES: COc1ccc(Cn2nc(C=O)c3cc(I)ccc32)cc1.C[Si](C)(C)CCOCn1nc(-c2nc3c([nH]2)CCCC3)c2cc(-c3cncc4ccccc34)ccc21.C[Si](C)(C)CCOCn1nc(-c2nc3c([nH]2)CCCC3)c2cc(I)ccc21.O=C1CCCCC1=O.OB(O)c1cncc2ccccc12.c1ccc2c(-c3ccc4[nH]nc(-c5nc6c([nH]5)CCCC6)c4c3)cncc2c1
• InChI: InChI=1S/C29H33N5OSi.C23H19N5.C20H27IN4OSi.C16H13IN2O2.C9H8BNO2.C6H8O2/c1-36(2,3)15-14-35-19-34-27-13-12-20(24-18-30-17-21-8-4-5-9-22(21)24)16-23(27)28(33-34)29-31-25-10-6-7-11-26(25)32-29;1-2-6-16-15(5-1)12-24-13-18(16)14-9-10-19-17(11-14)22(28-27-19)23-25-20-7-3-4-8-21(20)26-23;1-27(2,3)11-10-26-13-25-18-9-8-14(21)12-15(18)19(24-25)20-22-16-6-4-5-7-17(16)23-20;1-21-13-5-2-11(3-6-13)9-19-16-7-4-12(17)8-14(16)15(10-20)18-19;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;7-5-3-1-2-4-6(5)8/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19H2,1-3H3,(H,31,32);1-2,5-6,9-13H,3-4,7-8H2,(H,25,26)(H,27,28);8-9,12H,4-7,10-11,13H2,1-3H3,(H,22,23);2-8,10H,9H2,1H3;1-6,12-13H;1-4H2
• InChIKey: UAQSOEYABJXUGM-UHFFFAOYSA-N
• XLogP: 21.23
• TPSA: 326.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.90
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline?

The IUPAC name of cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline (CID 161039175) is cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline.

What is the SMILES notation for cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline?

The canonical SMILES for cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline is COc1ccc(Cn2nc(C=O)c3cc(I)ccc32)cc1.C[Si](C)(C)CCOCn1nc(-c2nc3c([nH]2)CCCC3)c2cc(-c3cncc4ccccc34)ccc21.C[Si](C)(C)CCOCn1nc(-c2nc3c([nH]2)CCCC3)c2cc(I)ccc21.O=C1CCCCC1=O.OB(O)c1cncc2ccccc12.c1ccc2c(-c3ccc4[nH]nc(-c5nc6c([nH]5)CCCC6)c4c3)cncc2c1.

What is the InChIKey of cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline?

The InChIKey is UAQSOEYABJXUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5OSi.C23H19N5.C20H27IN4OSi.C16H13IN2O2.C9H8BNO2.C6H8O2/c1-36(2,3)15-14-35-19-34-27-13-12-20(24-18-30-17-21-8-4-5-9-22(21)24)16-23(27)28(33-34)29-31-25-10-6-7-11-26(25)32-29;1-2-6-16-15(5-1)12-24-13-18(16)14-9-10-19-17(11-14)22(28-27-19)23-25-20-7-3-4-8-21(20)26-23;1-27(2,3)11-10-26-13-25-18-9-8-14(21)12-15(18)19(24-25)20-22-16-6-4-5-7-17(16)23-20;1-21-13-5-2-11(3-6-13)9-19-16-7-4-12(17)8-14(16)15(10-20)18-19;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;7-5-3-1-2-4-6(5)8/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19H2,1-3H3,(H,31,32);1-2,5-6,9-13H,3-4,7-8H2,(H,25,26)(H,27,28);8-9,12H,4-7,10-11,13H2,1-3H3,(H,22,23);2-8,10H,9H2,1H3;1-6,12-13H;1-4H2.

What are the key properties of cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline?

cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline has a molecular weight of 2032.90 g/mol, XLogP of 21.23, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexane-1,2-dione;5-iodo-1-[(4-methoxyphenyl)methyl]indazole-3-carbaldehyde;2-[[5-iodo-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-4-ylboronic acid;2-[[5-isoquinolin-4-yl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline is sourced from PubChem (CID 161039175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).