5-dodecyl-2-[8-(5-dodecyl-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

C42H52N6O4S4 — CID 135271185

IUPAC5-dodecyl-2-[8-(5-dodecyl-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
SMILESCCCCCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C42H52N6O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(49)27-25-29(53-37(27)41(47)51)31-33-35(45-55-43-33)32(36-34(31)44-56-46-36)30-26-28-38(54-30)42(52)48(40(28)50)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyAVTNWQBFKNPMNJ-UHFFFAOYSA-N
MW833.18 g/mol
LogP12.91
Rot. Bonds24

About 5-dodecyl-2-[8-(5-dodecyl-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-dodecyl-2-[8-(5-dodecyl-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 135271185) has the molecular formula C42H52N6O4S4 and a molecular weight of 833.18 g/mol. Its IUPAC name is 5-dodecyl-2-[8-(5-dodecyl-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-dodecyl-2-[8-(5-dodecyl-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 CID135271185
Molecular FormulaC42H52N6O4S4
Molecular Weight833.18 g/mol
Exact Mass832.29
IUPAC Name5-dodecyl-2-[8-(5-dodecyl-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
SMILESCCCCCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C42H52N6O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(49)27-25-29(53-37(27)41(47)51)31-33-35(45-55-43-33)32(36-34(31)44-56-46-36)30-26-28-38(54-30)42(52)48(40(28)50)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyAVTNWQBFKNPMNJ-UHFFFAOYSA-N
XLogP12.91
TPSA125.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.18
LogP ≤ 512.91
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-dodecyl-2-[8-(5-dodecyl-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-dodecyl-2-[8-(5-dodecyl-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-dodecyl-2-[8-(5-dodecyl-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 135271185) is 5-dodecyl-2-[8-(5-dodecyl-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-dodecyl-2-[8-(5-dodecyl-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-dodecyl-2-[8-(5-dodecyl-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 CCCCCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.
What is the InChIKey of 5-dodecyl-2-[8-(5-dodecyl-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 AVTNWQBFKNPMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O4S4/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(49)27-25-29(53-37(27)41(47)51)31-33-35(45-55-43-33)32(36-34(31)44-56-46-36)30-26-28-38(54-30)42(52)48(40(28)50)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 5-dodecyl-2-[8-(5-dodecyl-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-dodecyl-2-[8-(5-dodecyl-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 833.18 g/mol, XLogP of 12.91, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-[8-(5-dodecyl-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 135271185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).