2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C32H20N6O2S6 — CID 121259340

IUPAC2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5ccc(-c6c7c(c(-c8ccc(C)s8)c8nsnc68)N=S=N7)s5)s4)=C3C(=O)N2C)s1
InChIInChI=1S/C32H20N6O2S6/c1-13-5-7-17(41-13)21-25-27(35-45-33-25)22(28-26(21)34-46-36-28)18-11-9-15(43-18)16-10-12-20(44-16)30-24-23(31(39)38(30)4)29(37(3)32(24)40)19-8-6-14(2)42-19/h5-12H,1-4H3
InChIKeyOLKFFZDDEPNMLU-UHFFFAOYSA-N
MW712.95 g/mol
LogP9.35
Rot. Bonds5

About 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 121259340) has the molecular formula C32H20N6O2S6 and a molecular weight of 712.95 g/mol. Its IUPAC name is 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID121259340
Molecular FormulaC32H20N6O2S6
Molecular Weight712.95 g/mol
Exact Mass712.00
IUPAC Name2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5ccc(-c6c7c(c(-c8ccc(C)s8)c8nsnc68)N=S=N7)s5)s4)=C3C(=O)N2C)s1
InChIInChI=1S/C32H20N6O2S6/c1-13-5-7-17(41-13)21-25-27(35-45-33-25)22(28-26(21)34-46-36-28)18-11-9-15(43-18)16-10-12-20(44-16)30-24-23(31(39)38(30)4)29(37(3)32(24)40)19-8-6-14(2)42-19/h5-12H,1-4H3
InChIKeyOLKFFZDDEPNMLU-UHFFFAOYSA-N
XLogP9.35
TPSA91.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.95
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 121259340) is 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is Cc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5ccc(-c6c7c(c(-c8ccc(C)s8)c8nsnc68)N=S=N7)s5)s4)=C3C(=O)N2C)s1.
What is the InChIKey of 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is OLKFFZDDEPNMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N6O2S6/c1-13-5-7-17(41-13)21-25-27(35-45-33-25)22(28-26(21)34-46-36-28)18-11-9-15(43-18)16-10-12-20(44-16)30-24-23(31(39)38(30)4)29(37(3)32(24)40)19-8-6-14(2)42-19/h5-12H,1-4H3.
What are the key properties of 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 712.95 g/mol, XLogP of 9.35, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(5-methylthiophen-2-yl)-4-[5-[5-[8-(5-methylthiophen-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]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 121259340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).