4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one

C46H70BrCl3N4O4SSi2 — CID 159484819

IUPAC4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCc1ccc(CBr)cc1.CC(C)(C)n1ncc(Cl)c(Cl)c1=O.Cn1ncc(SCc2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O
InChIInChI=1S/C21H31ClN2O2SSi.C17H29BrOSi.C8H10Cl2N2O/c1-21(2,3)28(5,6)26-13-7-8-16-9-11-17(12-10-16)15-27-18-14-23-24(4)20(25)19(18)22;1-17(2,3)20(4,5)19-13-7-6-8-15-9-11-16(14-18)12-10-15;1-8(2,3)12-7(13)6(10)5(9)4-11-12/h9-12,14H,7-8,13,15H2,1-6H3;9-12H,6-8,13-14H2,1-5H3;4H,1-3H3
InChIKeyLXLJOPLLXJCHFP-UHFFFAOYSA-N
MW1017.59 g/mol
LogP13.91
Rot. Bonds15

About 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one

4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one (PubChem CID 159484819) has the molecular formula C46H70BrCl3N4O4SSi2 and a molecular weight of 1017.59 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one
PubChem CID159484819
Molecular FormulaC46H70BrCl3N4O4SSi2
Molecular Weight1017.59 g/mol
Exact Mass1014.29
IUPAC Name4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCc1ccc(CBr)cc1.CC(C)(C)n1ncc(Cl)c(Cl)c1=O.Cn1ncc(SCc2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O
InChIInChI=1S/C21H31ClN2O2SSi.C17H29BrOSi.C8H10Cl2N2O/c1-21(2,3)28(5,6)26-13-7-8-16-9-11-17(12-10-16)15-27-18-14-23-24(4)20(25)19(18)22;1-17(2,3)20(4,5)19-13-7-6-8-15-9-11-16(14-18)12-10-15;1-8(2,3)12-7(13)6(10)5(9)4-11-12/h9-12,14H,7-8,13,15H2,1-6H3;9-12H,6-8,13-14H2,1-5H3;4H,1-3H3
InChIKeyLXLJOPLLXJCHFP-UHFFFAOYSA-N
XLogP13.91
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.59
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 59722258
4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
CID 140870631
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
CID 168873537
2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
CID 159544953
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
CID 90037171
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
CID 22358119
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
CID 22358176
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one (CID 159484819) is 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one is CC(C)(C)[Si](C)(C)OCCCCc1ccc(CBr)cc1.CC(C)(C)n1ncc(Cl)c(Cl)c1=O.Cn1ncc(SCc2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is LXLJOPLLXJCHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2SSi.C17H29BrOSi.C8H10Cl2N2O/c1-21(2,3)28(5,6)26-13-7-8-16-9-11-17(12-10-16)15-27-18-14-23-24(4)20(25)19(18)22;1-17(2,3)20(4,5)19-13-7-6-8-15-9-11-16(14-18)12-10-15;1-8(2,3)12-7(13)6(10)5(9)4-11-12/h9-12,14H,7-8,13,15H2,1-6H3;9-12H,6-8,13-14H2,1-5H3;4H,1-3H3.
What are the key properties of 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one?
4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 1017.59 g/mol, XLogP of 13.91, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 159484819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).