5-octyl-2-[8-(5-octyl-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

C34H36N6O4S4 — CID 135271174

IUPAC5-octyl-2-[8-(5-octyl-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
SMILESCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C34H36N6O4S4/c1-3-5-7-9-11-13-15-39-31(41)19-17-21(45-29(19)33(39)43)23-25-27(37-47-35-25)24(28-26(23)36-48-38-28)22-18-20-30(46-22)34(44)40(32(20)42)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyUHHHBBHJTDKERL-UHFFFAOYSA-N
MW720.97 g/mol
LogP9.79
Rot. Bonds16

About 5-octyl-2-[8-(5-octyl-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-octyl-2-[8-(5-octyl-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 135271174) has the molecular formula C34H36N6O4S4 and a molecular weight of 720.97 g/mol. Its IUPAC name is 5-octyl-2-[8-(5-octyl-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-octyl-2-[8-(5-octyl-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 CID135271174
Molecular FormulaC34H36N6O4S4
Molecular Weight720.97 g/mol
Exact Mass720.17
IUPAC Name5-octyl-2-[8-(5-octyl-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
SMILESCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C34H36N6O4S4/c1-3-5-7-9-11-13-15-39-31(41)19-17-21(45-29(19)33(39)43)23-25-27(37-47-35-25)24(28-26(23)36-48-38-28)22-18-20-30(46-22)34(44)40(32(20)42)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyUHHHBBHJTDKERL-UHFFFAOYSA-N
XLogP9.79
TPSA125.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 59.79
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-octyl-2-[8-(5-octyl-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-octyl-2-[8-(5-octyl-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-octyl-2-[8-(5-octyl-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 135271174) is 5-octyl-2-[8-(5-octyl-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-octyl-2-[8-(5-octyl-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-octyl-2-[8-(5-octyl-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 CCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.
What is the InChIKey of 5-octyl-2-[8-(5-octyl-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 UHHHBBHJTDKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S4/c1-3-5-7-9-11-13-15-39-31(41)19-17-21(45-29(19)33(39)43)23-25-27(37-47-35-25)24(28-26(23)36-48-38-28)22-18-20-30(46-22)34(44)40(32(20)42)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 5-octyl-2-[8-(5-octyl-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-octyl-2-[8-(5-octyl-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 720.97 g/mol, XLogP of 9.79, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[8-(5-octyl-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 135271174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).