5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione

C30H28N6O4S4 — CID 135271168

IUPAC5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C30H28N6O4S4/c1-3-5-7-9-11-35-27(37)15-13-17(41-25(15)29(35)39)19-21-23(33-43-31-21)20(24-22(19)32-44-34-24)18-14-16-26(42-18)30(40)36(28(16)38)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWFZJTCXTEXMFEZ-UHFFFAOYSA-N
MW664.86 g/mol
LogP8.23
Rot. Bonds12

About 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione

5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 135271168) has the molecular formula C30H28N6O4S4 and a molecular weight of 664.86 g/mol. Its IUPAC name is 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
PubChem CID135271168
Molecular FormulaC30H28N6O4S4
Molecular Weight664.86 g/mol
Exact Mass664.11
IUPAC Name5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C30H28N6O4S4/c1-3-5-7-9-11-35-27(37)15-13-17(41-25(15)29(35)39)19-21-23(33-43-31-21)20(24-22(19)32-44-34-24)18-14-16-26(42-18)30(40)36(28(16)38)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWFZJTCXTEXMFEZ-UHFFFAOYSA-N
XLogP8.23
TPSA125.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione (CID 135271168) is 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione is CCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.
What is the InChIKey of 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is WFZJTCXTEXMFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4S4/c1-3-5-7-9-11-35-27(37)15-13-17(41-25(15)29(35)39)19-21-23(33-43-31-21)20(24-22(19)32-44-34-24)18-14-16-26(42-18)30(40)36(28(16)38)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 664.86 g/mol, XLogP of 8.23, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[8-(5-hexyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 135271168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).