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

C94H144N6O2S6 — CID 135133547

IUPAC4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1cc(-c2c3c(c(-c4cc(CCCCCCCCCCCC)c(-c5ccc(C6=C7C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(C)=C7C(=O)N6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc24)N=S=N3)sc1-c1ccc(C)s1
InChIInChI=1S/C94H144N6O2S6/c1-9-15-21-27-33-37-39-43-49-55-61-75-67-80(105-91(75)78-64-63-71(7)103-78)83-86-88(97-107-95-86)84(89-87(83)96-108-98-89)81-68-76(62-56-50-44-40-38-34-28-22-16-10-2)92(106-81)79-66-65-77(104-79)90-85-82(93(101)100(90)70-74(59-52-46-32-26-20-14-6)60-54-48-42-36-30-24-18-12-4)72(8)99(94(85)102)69-73(57-51-45-31-25-19-13-5)58-53-47-41-35-29-23-17-11-3/h63-68,73-74H,9-62,69-70H2,1-8H3
InChIKeyXOAPNEAEBXNQIK-UHFFFAOYSA-N
MW1582.63 g/mol
LogP33.03
Rot. Bonds63

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

4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 135133547) has the molecular formula C94H144N6O2S6 and a molecular weight of 1582.63 g/mol. Its IUPAC name is 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID135133547
Molecular FormulaC94H144N6O2S6
Molecular Weight1582.63 g/mol
Exact Mass1580.97
IUPAC Name4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1cc(-c2c3c(c(-c4cc(CCCCCCCCCCCC)c(-c5ccc(C6=C7C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(C)=C7C(=O)N6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc24)N=S=N3)sc1-c1ccc(C)s1
InChIInChI=1S/C94H144N6O2S6/c1-9-15-21-27-33-37-39-43-49-55-61-75-67-80(105-91(75)78-64-63-71(7)103-78)83-86-88(97-107-95-86)84(89-87(83)96-108-98-89)81-68-76(62-56-50-44-40-38-34-28-22-16-10-2)92(106-81)79-66-65-77(104-79)90-85-82(93(101)100(90)70-74(59-52-46-32-26-20-14-6)60-54-48-42-36-30-24-18-12-4)72(8)99(94(85)102)69-73(57-51-45-31-25-19-13-5)58-53-47-41-35-29-23-17-11-3/h63-68,73-74H,9-62,69-70H2,1-8H3
InChIKeyXOAPNEAEBXNQIK-UHFFFAOYSA-N
XLogP33.03
TPSA91.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds63
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.63
LogP ≤ 533.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 135133547) is 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCc1cc(-c2c3c(c(-c4cc(CCCCCCCCCCCC)c(-c5ccc(C6=C7C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(C)=C7C(=O)N6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc24)N=S=N3)sc1-c1ccc(C)s1.
What is the InChIKey of 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is XOAPNEAEBXNQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H144N6O2S6/c1-9-15-21-27-33-37-39-43-49-55-61-75-67-80(105-91(75)78-64-63-71(7)103-78)83-86-88(97-107-95-86)84(89-87(83)96-108-98-89)81-68-76(62-56-50-44-40-38-34-28-22-16-10-2)92(106-81)79-66-65-77(104-79)90-85-82(93(101)100(90)70-74(59-52-46-32-26-20-14-6)60-54-48-42-36-30-24-18-12-4)72(8)99(94(85)102)69-73(57-51-45-31-25-19-13-5)58-53-47-41-35-29-23-17-11-3/h63-68,73-74H,9-62,69-70H2,1-8H3.
What are the key properties of 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1582.63 g/mol, XLogP of 33.03, 63 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-dodecyl-5-[8-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-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]-1-methyl-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 135133547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).