CID 171991423

C50H62FNO2S6 — CID 171991423

IUPAC—
SMILESCCCCC(CC)COC(=O)c1sc2c(-c3cc4c(-c5ccc(C(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C)c2c1F.[NH]
InChIInChI=1S/C50H61FO2S6.HN/c1-9-15-18-31(12-4)26-34-21-22-38(56-34)42-35-25-29(7)54-45(35)43(39-24-23-37(57-39)33(14-6)20-17-11-3)36-27-40(58-46(36)42)47-48-41(30(8)55-47)44(51)49(59-48)50(52)53-28-32(13-5)19-16-10-2;/h21-25,27,31-33H,9-20,26,28H2,1-8H3;1H
InChIKeyQQRBQJROIQGEFW-UHFFFAOYSA-N
MW920.45 g/mol
LogP18.82
Rot. Bonds21

About CID 171991423

CID 171991423 (PubChem CID 171991423) has the molecular formula C50H62FNO2S6 and a molecular weight of 920.45 g/mol.

Molecular Properties

Compound NameCID 171991423
PubChem CID171991423
Molecular FormulaC50H62FNO2S6
Molecular Weight920.45 g/mol
Exact Mass919.31
IUPAC Name—
SMILESCCCCC(CC)COC(=O)c1sc2c(-c3cc4c(-c5ccc(C(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C)c2c1F.[NH]
InChIInChI=1S/C50H61FO2S6.HN/c1-9-15-18-31(12-4)26-34-21-22-38(56-34)42-35-25-29(7)54-45(35)43(39-24-23-37(57-39)33(14-6)20-17-11-3)36-27-40(58-46(36)42)47-48-41(30(8)55-47)44(51)49(59-48)50(52)53-28-32(13-5)19-16-10-2;/h21-25,27,31-33H,9-20,26,28H2,1-8H3;1H
InChIKeyQQRBQJROIQGEFW-UHFFFAOYSA-N
XLogP18.82
TPSA58.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.45
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118344774
1-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophen-2-yl]decan-1-one
CID 121306039
CID 159883501
CID 159883501
2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate
CID 122400057
CID 158329685
CID 158329685
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 157088641
[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane;2-ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate;2-ethylhexyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate;palladium;tetrakis(triphenylphosphane)
CID 161080112
heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 171370447
ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
CID 144587960
3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318

Frequently Asked Questions

What is the IUPAC name of CID 171991423?
The IUPAC name of CID 171991423 (CID 171991423) is not available.
What is the SMILES notation for CID 171991423?
The canonical SMILES for CID 171991423 is CCCCC(CC)COC(=O)c1sc2c(-c3cc4c(-c5ccc(C(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C)c2c1F.[NH].
What is the InChIKey of CID 171991423?
The InChIKey is QQRBQJROIQGEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61FO2S6.HN/c1-9-15-18-31(12-4)26-34-21-22-38(56-34)42-35-25-29(7)54-45(35)43(39-24-23-37(57-39)33(14-6)20-17-11-3)36-27-40(58-46(36)42)47-48-41(30(8)55-47)44(51)49(59-48)50(52)53-28-32(13-5)19-16-10-2;/h21-25,27,31-33H,9-20,26,28H2,1-8H3;1H.
What are the key properties of CID 171991423?
CID 171991423 has a molecular weight of 920.45 g/mol, XLogP of 18.82, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171991423 is sourced from PubChem (CID 171991423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).