(1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline

C82H69F3N6S5 — CID 161036238

IUPAC(1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline
SMILESC(\c1ccccc1)=c1\s/c(=C\c2ccccc2)c2nc3ccccc3nc12.CCCCCCc1ccc(/C=c2\s/c(=C\c3ccc(CCCCCC)s3)c3nc4ccccc4nc23)s1.Cc1ccc(/C=c2\s/c(=C\c3ccc(C(F)(F)F)cc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C32H36N2S3.C26H17F3N2S.C24H16N2S/c1-3-5-7-9-13-23-17-19-25(35-23)21-29-31-32(34-28-16-12-11-15-27(28)33-31)30(37-29)22-26-20-18-24(36-26)14-10-8-6-4-2;1-16-6-8-17(9-7-16)14-22-24-25(31-21-5-3-2-4-20(21)30-24)23(32-22)15-18-10-12-19(13-11-18)26(27,28)29;1-3-9-17(10-4-1)15-21-23-24(26-20-14-8-7-13-19(20)25-23)22(27-21)16-18-11-5-2-6-12-18/h11-12,15-22H,3-10,13-14H2,1-2H3;2-15H,1H3;1-16H/b29-21-,30-22-;22-14-,23-15-;21-15-,22-16-
InChIKeyUAHBUMJMGXZVAC-NFNIJDNHSA-N
MW1355.82 g/mol
LogP19.20
Rot. Bonds16

About (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline

(1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline (PubChem CID 161036238) has the molecular formula C82H69F3N6S5 and a molecular weight of 1355.82 g/mol. Its IUPAC name is (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline.

Molecular Properties

Compound Name(1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline
PubChem CID161036238
Molecular FormulaC82H69F3N6S5
Molecular Weight1355.82 g/mol
Exact Mass1354.41
IUPAC Name(1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline
SMILESC(\c1ccccc1)=c1\s/c(=C\c2ccccc2)c2nc3ccccc3nc12.CCCCCCc1ccc(/C=c2\s/c(=C\c3ccc(CCCCCC)s3)c3nc4ccccc4nc23)s1.Cc1ccc(/C=c2\s/c(=C\c3ccc(C(F)(F)F)cc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C32H36N2S3.C26H17F3N2S.C24H16N2S/c1-3-5-7-9-13-23-17-19-25(35-23)21-29-31-32(34-28-16-12-11-15-27(28)33-31)30(37-29)22-26-20-18-24(36-26)14-10-8-6-4-2;1-16-6-8-17(9-7-16)14-22-24-25(31-21-5-3-2-4-20(21)30-24)23(32-22)15-18-10-12-19(13-11-18)26(27,28)29;1-3-9-17(10-4-1)15-21-23-24(26-20-14-8-7-13-19(20)25-23)22(27-21)16-18-11-5-2-6-12-18/h11-12,15-22H,3-10,13-14H2,1-2H3;2-15H,1H3;1-16H/b29-21-,30-22-;22-14-,23-15-;21-15-,22-16-
InChIKeyUAHBUMJMGXZVAC-NFNIJDNHSA-N
XLogP19.20
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.82
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline with MolForge

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Related Compounds

2,3-Bis[5-(pyren-1-yl)thiophen-2-yl]-6,7-difluoroquinoxaline
CID 171905070
2,3-Didecyl-5-(5-methylselenophen-2-yl)-8-[5-[5-[5-(trifluoromethyl)selenophen-2-yl]thiophen-2-yl]thiophen-2-yl]quinoxaline
CID 58090514
2-[5-[7-Fluoro-3-(4-fluorophenyl)quinoxalin-2-yl]thiophen-2-yl]-3-(4-fluorophenyl)-6-methylquinoxaline
CID 58299264
6,7-Difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500493
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
5-(4,5-Dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]quinoxaline
CID 58500542
2,3-Bis(4-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500590
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
5-[5-(5,5-Dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500620
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691
5-[5-(5,5-Dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500707

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline?
The IUPAC name of (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline (CID 161036238) is (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline.
What is the SMILES notation for (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline?
The canonical SMILES for (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline is C(\c1ccccc1)=c1\s/c(=C\c2ccccc2)c2nc3ccccc3nc12.CCCCCCc1ccc(/C=c2\s/c(=C\c3ccc(CCCCCC)s3)c3nc4ccccc4nc23)s1.Cc1ccc(/C=c2\s/c(=C\c3ccc(C(F)(F)F)cc3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline?
The InChIKey is UAHBUMJMGXZVAC-NFNIJDNHSA-N. The full InChI is InChI=1S/C32H36N2S3.C26H17F3N2S.C24H16N2S/c1-3-5-7-9-13-23-17-19-25(35-23)21-29-31-32(34-28-16-12-11-15-27(28)33-31)30(37-29)22-26-20-18-24(36-26)14-10-8-6-4-2;1-16-6-8-17(9-7-16)14-22-24-25(31-21-5-3-2-4-20(21)30-24)23(32-22)15-18-10-12-19(13-11-18)26(27,28)29;1-3-9-17(10-4-1)15-21-23-24(26-20-14-8-7-13-19(20)25-23)22(27-21)16-18-11-5-2-6-12-18/h11-12,15-22H,3-10,13-14H2,1-2H3;2-15H,1H3;1-16H/b29-21-,30-22-;22-14-,23-15-;21-15-,22-16-.
What are the key properties of (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline?
(1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline has a molecular weight of 1355.82 g/mol, XLogP of 19.20, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline is sourced from PubChem (CID 161036238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).