ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate

C92H112N2O12S7Si — CID 160647127

IUPACethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
SMILESCCOC(=O)CCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CCCCCC(=O)OCC)c(-c5ccc(-c6sc(-c7ccc8c(c7)[Si](CCCCCC(=O)OCC)(CCCCCC(=O)OCC)c7cc(C)ccc7-8)cc6CCCCCC(=O)OCC)s5)s4)c4nsnc34)cc2CCCCCC(=O)OCC)s1
InChIInChI=1S/C92H112N2O12S7Si/c1-9-101-81(95)37-25-15-21-33-64-56-62(8)107-89(64)72-49-50-74(108-72)91-66(35-23-17-27-39-83(97)103-11-3)58-77(111-91)70-47-48-71(88-87(70)93-113-94-88)78-59-67(36-24-18-28-40-84(98)104-12-4)92(112-78)75-52-51-73(109-75)90-65(34-22-16-26-38-82(96)102-10-2)57-76(110-90)63-44-46-69-68-45-43-61(7)55-79(68)114(80(69)60-63,53-31-19-29-41-85(99)105-13-5)54-32-20-30-42-86(100)106-14-6/h43-52,55-60H,9-42,53-54H2,1-8H3
InChIKeyFRCVRGOHZLQYHV-UHFFFAOYSA-N
MW1690.46 g/mol
LogP24.80
Rot. Bonds49

About ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate

ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate (PubChem CID 160647127) has the molecular formula C92H112N2O12S7Si and a molecular weight of 1690.46 g/mol. Its IUPAC name is ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
PubChem CID160647127
Molecular FormulaC92H112N2O12S7Si
Molecular Weight1690.46 g/mol
Exact Mass1688.60
IUPAC Nameethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
SMILESCCOC(=O)CCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CCCCCC(=O)OCC)c(-c5ccc(-c6sc(-c7ccc8c(c7)[Si](CCCCCC(=O)OCC)(CCCCCC(=O)OCC)c7cc(C)ccc7-8)cc6CCCCCC(=O)OCC)s5)s4)c4nsnc34)cc2CCCCCC(=O)OCC)s1
InChIInChI=1S/C92H112N2O12S7Si/c1-9-101-81(95)37-25-15-21-33-64-56-62(8)107-89(64)72-49-50-74(108-72)91-66(35-23-17-27-39-83(97)103-11-3)58-77(111-91)70-47-48-71(88-87(70)93-113-94-88)78-59-67(36-24-18-28-40-84(98)104-12-4)92(112-78)75-52-51-73(109-75)90-65(34-22-16-26-38-82(96)102-10-2)57-76(110-90)63-44-46-69-68-45-43-61(7)55-79(68)114(80(69)60-63,53-31-19-29-41-85(99)105-13-5)54-32-20-30-42-86(100)106-14-6/h43-52,55-60H,9-42,53-54H2,1-8H3
InChIKeyFRCVRGOHZLQYHV-UHFFFAOYSA-N
XLogP24.80
TPSA183.58 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.46
LogP ≤ 524.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate with MolForge

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Related Compounds

ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
CID 158998757
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500612
3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58121713
4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 160825173
2,3-bis(4-butylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline;2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline;5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
CID 160692052
2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
CID 123709589
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
CID 171591076
4-[4-hexyl-5-[5-(5-methylspiro[benzo[g]fluorene-7,1'-cyclopentadecane]-9-yl)thiophen-2-yl]thiophen-2-yl]-7-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 59318762

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?
The IUPAC name of ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate (CID 160647127) is ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate.
What is the SMILES notation for ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?
The canonical SMILES for ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate is CCOC(=O)CCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3ccc(-c4cc(CCCCCC(=O)OCC)c(-c5ccc(-c6sc(-c7ccc8c(c7)[Si](CCCCCC(=O)OCC)(CCCCCC(=O)OCC)c7cc(C)ccc7-8)cc6CCCCCC(=O)OCC)s5)s4)c4nsnc34)cc2CCCCCC(=O)OCC)s1.
What is the InChIKey of ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?
The InChIKey is FRCVRGOHZLQYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H112N2O12S7Si/c1-9-101-81(95)37-25-15-21-33-64-56-62(8)107-89(64)72-49-50-74(108-72)91-66(35-23-17-27-39-83(97)103-11-3)58-77(111-91)70-47-48-71(88-87(70)93-113-94-88)78-59-67(36-24-18-28-40-84(98)104-12-4)92(112-78)75-52-51-73(109-75)90-65(34-22-16-26-38-82(96)102-10-2)57-76(110-90)63-44-46-69-68-45-43-61(7)55-79(68)114(80(69)60-63,53-31-19-29-41-85(99)105-13-5)54-32-20-30-42-86(100)106-14-6/h43-52,55-60H,9-42,53-54H2,1-8H3.
What are the key properties of ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate?
ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate has a molecular weight of 1690.46 g/mol, XLogP of 24.80, 49 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[5-[5-[4-[5-[5-[5-[5,5-bis(6-ethoxy-6-oxohexyl)-7-methylbenzo[b][1]benzosilol-3-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-4-(6-ethoxy-6-oxohexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate is sourced from PubChem (CID 160647127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).