tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane

C30H51N3O2Si — CID 68584779

IUPACtert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane
SMILESCc1c(C)c2c(c(C)c1O[Si](C)(C)C(C)(C)C)CCC(C)(CCCCCCCCCn1ccnn1)O2
InChIInChI=1S/C30H51N3O2Si/c1-23-24(2)28-26(25(3)27(23)35-36(8,9)29(4,5)6)17-19-30(7,34-28)18-15-13-11-10-12-14-16-21-33-22-20-31-32-33/h20,22H,10-19,21H2,1-9H3
InChIKeyQERWXCLRHMEIBU-UHFFFAOYSA-N
MW513.84 g/mol
LogP8.49
Rot. Bonds12

About tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane

tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane (PubChem CID 68584779) has the molecular formula C30H51N3O2Si and a molecular weight of 513.84 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane
PubChem CID68584779
Molecular FormulaC30H51N3O2Si
Molecular Weight513.84 g/mol
Exact Mass513.38
IUPAC Nametert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane
SMILESCc1c(C)c2c(c(C)c1O[Si](C)(C)C(C)(C)C)CCC(C)(CCCCCCCCCn1ccnn1)O2
InChIInChI=1S/C30H51N3O2Si/c1-23-24(2)28-26(25(3)27(23)35-36(8,9)29(4,5)6)17-19-30(7,34-28)18-15-13-11-10-12-14-16-21-33-22-20-31-32-33/h20,22H,10-19,21H2,1-9H3
InChIKeyQERWXCLRHMEIBU-UHFFFAOYSA-N
XLogP8.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.84
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-(9-(1H-1,2,3-Triazol-1-yl)nonyl)-2,5,7,8-tetramethylchroman-6-ol
CID 25119043
(R)-1-(9-(6-(tert-butyldimethylsilyloxy)-2,5,7,8-tetramethylchroman-2-yl)nonyl)-1H-1,2,3-triazole
CID 25118684
(2R)-2,5,7,8-tetramethyl-2-[9-(triazol-2-yl)nonyl]-3,4-dihydrochromen-6-ol
CID 25119045
tert-butyl-dimethyl-[[(2R)-2,5,7,8-tetramethyl-2-[9-(triazol-2-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane
CID 25119044
Tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-2-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane
CID 68583949
2,5,7,8-Tetramethyl-2-[9-(triazol-2-yl)nonyl]-3,4-dihydrochromen-6-ol
CID 68585252
2,5,7,8-Tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol
CID 68586332

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane (CID 68584779) is tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane is Cc1c(C)c2c(c(C)c1O[Si](C)(C)C(C)(C)C)CCC(C)(CCCCCCCCCn1ccnn1)O2.
What is the InChIKey of tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane?
The InChIKey is QERWXCLRHMEIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O2Si/c1-23-24(2)28-26(25(3)27(23)35-36(8,9)29(4,5)6)17-19-30(7,34-28)18-15-13-11-10-12-14-16-21-33-22-20-31-32-33/h20,22H,10-19,21H2,1-9H3.
What are the key properties of tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane?
tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane has a molecular weight of 513.84 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane is sourced from PubChem (CID 68584779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).