2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane

C54H62BIN4O4Si2 — CID 160508967

IUPAC2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(-c3ccccc3)cc21.C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(I)cc21.OB(O)c1ccccc1
InChIInChI=1S/C27H30N2OSi.C21H25IN2OSi.C6H7BO2/c1-31(2,3)19-18-30-21-29-27-20-24(23-12-8-5-9-13-23)15-16-25(27)26(28-29)17-14-22-10-6-4-7-11-22;1-26(2,3)14-13-25-16-24-21-15-18(22)10-11-19(21)20(23-24)12-9-17-7-5-4-6-8-17;8-7(9)6-4-2-1-3-5-6/h4-17,20H,18-19,21H2,1-3H3;4-12,15H,13-14,16H2,1-3H3;1-5,8-9H/b17-14+;12-9+;
InChIKeyQSUGDZOZTAFPNG-XDSWSPADSA-N
MW1025.00 g/mol
LogP12.68
Rot. Bonds16

About 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane

2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane (PubChem CID 160508967) has the molecular formula C54H62BIN4O4Si2 and a molecular weight of 1025.00 g/mol. Its IUPAC name is 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Name2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
PubChem CID160508967
Molecular FormulaC54H62BIN4O4Si2
Molecular Weight1025.00 g/mol
Exact Mass1024.34
IUPAC Name2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(-c3ccccc3)cc21.C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(I)cc21.OB(O)c1ccccc1
InChIInChI=1S/C27H30N2OSi.C21H25IN2OSi.C6H7BO2/c1-31(2,3)19-18-30-21-29-27-20-24(23-12-8-5-9-13-23)15-16-25(27)26(28-29)17-14-22-10-6-4-7-11-22;1-26(2,3)14-13-25-16-24-21-15-18(22)10-11-19(21)20(23-24)12-9-17-7-5-4-6-8-17;8-7(9)6-4-2-1-3-5-6/h4-17,20H,18-19,21H2,1-3H3;4-12,15H,13-14,16H2,1-3H3;1-5,8-9H/b17-14+;12-9+;
InChIKeyQSUGDZOZTAFPNG-XDSWSPADSA-N
XLogP12.68
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.00
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Trimethyl-[2-[[3-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]indazol-1-yl]methoxy]ethyl]silane
CID 102583288
3-[1-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline
CID 21877297
3-Iodo-6-(1-phenyl-vinyl)-1-[2-(trimethyl-silanyl)-ethoxymethyl]-1H-indazole
CID 21877301
trimethyl-[2-[[6-(1-phenylethenyl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
CID 21877508
trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
CID 21877596
trimethyl-[2-[[3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 22352470
trimethyl-[2-[[6-methyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
CID 22978343
6-phenyl-3-styryl-1-[2-(trimethyl-silanyl)ethoxymethyl]-1H-indazole
CID 69370044
6-(1-Phenyl-vinyl)-3-styryl-1-[2-(trimethyl-silanyl)-ethoxymethyl]-1H-indazole
CID 69371688
6-(1-(3-Aminophenyl)-vinyl)-3-styryl 1-[2-trimethylsilanyl-ethoxymethyl]-1H-indazole
CID 69372100
Trimethyl-[2-[[3-(2-phenylethenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 69471445
trimethyl-[1-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
CID 69742741

Frequently Asked Questions

What is the IUPAC name of 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane?
The IUPAC name of 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane (CID 160508967) is 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane?
The canonical SMILES for 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(-c3ccccc3)cc21.C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2ccc(I)cc21.OB(O)c1ccccc1.
What is the InChIKey of 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane?
The InChIKey is QSUGDZOZTAFPNG-XDSWSPADSA-N. The full InChI is InChI=1S/C27H30N2OSi.C21H25IN2OSi.C6H7BO2/c1-31(2,3)19-18-30-21-29-27-20-24(23-12-8-5-9-13-23)15-16-25(27)26(28-29)17-14-22-10-6-4-7-11-22;1-26(2,3)14-13-25-16-24-21-15-18(22)10-11-19(21)20(23-24)12-9-17-7-5-4-6-8-17;8-7(9)6-4-2-1-3-5-6/h4-17,20H,18-19,21H2,1-3H3;4-12,15H,13-14,16H2,1-3H3;1-5,8-9H/b17-14+;12-9+;.
What are the key properties of 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane?
2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane has a molecular weight of 1025.00 g/mol, XLogP of 12.68, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-iodo-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;phenylboronic acid;trimethyl-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 160508967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).