tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane

C36H43NO5Si — CID 15518231

IUPACtert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane
SMILESCOc1ccc2c(c1OCc1ccccc1)C(CCCO[Si](C)(C)C(C)(C)C)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C36H43NO5Si/c1-36(2,3)43(6,7)42-19-11-14-29-33-26(17-18-30(38-5)35(33)39-22-24-12-9-8-10-13-24)27-16-15-25-20-31-32(41-23-40-31)21-28(25)34(27)37(29)4/h8-10,12-13,15-18,20-21,29H,11,14,19,22-23H2,1-7H3
InChIKeyGREFHIGYDWSLDV-UHFFFAOYSA-N
MW597.83 g/mol
LogP9.12
Rot. Bonds9

About tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane

tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane (PubChem CID 15518231) has the molecular formula C36H43NO5Si and a molecular weight of 597.83 g/mol. Its IUPAC name is tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane
PubChem CID15518231
Molecular FormulaC36H43NO5Si
Molecular Weight597.83 g/mol
Exact Mass597.29
IUPAC Nametert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane
SMILESCOc1ccc2c(c1OCc1ccccc1)C(CCCO[Si](C)(C)C(C)(C)C)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C36H43NO5Si/c1-36(2,3)43(6,7)42-19-11-14-29-33-26(17-18-30(38-5)35(33)39-22-24-12-9-8-10-13-24)27-16-15-25-20-31-32(41-23-40-31)21-28(25)34(27)37(29)4/h8-10,12-13,15-18,20-21,29H,11,14,19,22-23H2,1-7H3
InChIKeyGREFHIGYDWSLDV-UHFFFAOYSA-N
XLogP9.12
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.83
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 24811394
N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine
CID 68976744
2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)ethyl acetate
CID 162909352
(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 163070816
(23R)-15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-ol
CID 163171748
24-methyl-23-propan-2-yloxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 71530458
4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol
CID 76514522
2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]ethoxy-tert-butyl-dimethylsilane
CID 175959307
tert-butyl-[2-[4-[[3-fluoro-2-(2-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethoxy]-dimethylsilane
CID 150361755
5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
CID 23539254
3-methoxy-6-methyl-4-phenylmethoxy-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline
CID 102488498
(14S)-17-methoxy-14-methyl-16-(2-phenylethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792773

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane (CID 15518231) is tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane is COc1ccc2c(c1OCc1ccccc1)C(CCCO[Si](C)(C)C(C)(C)C)N(C)c1c-2ccc2cc3c(cc12)OCO3.
What is the InChIKey of tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane?
The InChIKey is GREFHIGYDWSLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO5Si/c1-36(2,3)43(6,7)42-19-11-14-29-33-26(17-18-30(38-5)35(33)39-22-24-12-9-8-10-13-24)27-16-15-25-20-31-32(41-23-40-31)21-28(25)34(27)37(29)4/h8-10,12-13,15-18,20-21,29H,11,14,19,22-23H2,1-7H3.
What are the key properties of tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane?
tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane has a molecular weight of 597.83 g/mol, XLogP of 9.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane is sourced from PubChem (CID 15518231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).