2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate

C44H59N3O6Si2 — CID 58912273

IUPAC2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate
SMILESCCCC[Si](C)(C)O[Si](C)(C)CC(=O)OCCOC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)O2
InChIInChI=1S/C44H59N3O6Si2/c1-12-13-28-54(8,9)53-55(10,11)31-41(48)50-26-27-51-43(49)40-29-32-14-19-37(47(6)7)30-39(32)42-38(40)24-25-44(52-42,33-15-20-35(21-16-33)45(2)3)34-17-22-36(23-18-34)46(4)5/h14-25,29-30H,12-13,26-28,31H2,1-11H3
InChIKeyOYJUDCWXFPLREN-UHFFFAOYSA-N
MW782.14 g/mol
LogP9.31
Rot. Bonds16

About 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate

2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate (PubChem CID 58912273) has the molecular formula C44H59N3O6Si2 and a molecular weight of 782.14 g/mol. Its IUPAC name is 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Name2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate
PubChem CID58912273
Molecular FormulaC44H59N3O6Si2
Molecular Weight782.14 g/mol
Exact Mass781.39
IUPAC Name2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate
SMILESCCCC[Si](C)(C)O[Si](C)(C)CC(=O)OCCOC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)O2
InChIInChI=1S/C44H59N3O6Si2/c1-12-13-28-54(8,9)53-55(10,11)31-41(48)50-26-27-51-43(49)40-29-32-14-19-37(47(6)7)30-39(32)42-38(40)24-25-44(52-42,33-15-20-35(21-16-33)45(2)3)34-17-22-36(23-18-34)46(4)5/h14-25,29-30H,12-13,26-28,31H2,1-11H3
InChIKeyOYJUDCWXFPLREN-UHFFFAOYSA-N
XLogP9.31
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.14
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate?
The IUPAC name of 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate (CID 58912273) is 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate.
What is the SMILES notation for 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate?
The canonical SMILES for 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate is CCCC[Si](C)(C)O[Si](C)(C)CC(=O)OCCOC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)O2.
What is the InChIKey of 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate?
The InChIKey is OYJUDCWXFPLREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N3O6Si2/c1-12-13-28-54(8,9)53-55(10,11)31-41(48)50-26-27-51-43(49)40-29-32-14-19-37(47(6)7)30-39(32)42-38(40)24-25-44(52-42,33-15-20-35(21-16-33)45(2)3)34-17-22-36(23-18-34)46(4)5/h14-25,29-30H,12-13,26-28,31H2,1-11H3.
What are the key properties of 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate?
2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate has a molecular weight of 782.14 g/mol, XLogP of 9.31, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 58912273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).