4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C68H82N4O4S6 — CID 102492837

IUPAC4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C7=C8C(=O)N(CC(CC)CCCC)C(c9cccs9)=C8C(=O)N7CC(CC)CCCC)s6)s5)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C68H82N4O4S6/c1-9-17-23-43(13-5)39-69-61(53-27-21-37-77-53)57-59(67(69)75)63(71(65(57)73)41-45(15-7)25-19-11-3)55-35-33-51(81-55)49-31-29-47(79-49)48-30-32-50(80-48)52-34-36-56(82-52)64-60-58(66(74)72(64)42-46(16-8)26-20-12-4)62(54-28-22-38-78-54)70(68(60)76)40-44(14-6)24-18-10-2/h21-22,27-38,43-46H,9-20,23-26,39-42H2,1-8H3
InChIKeyNVERGWKKDWVNPS-UHFFFAOYSA-N
MW1211.83 g/mol
LogP19.54
Rot. Bonds31

About 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102492837) has the molecular formula C68H82N4O4S6 and a molecular weight of 1211.83 g/mol. Its IUPAC name is 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102492837
Molecular FormulaC68H82N4O4S6
Molecular Weight1211.83 g/mol
Exact Mass1210.47
IUPAC Name4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C7=C8C(=O)N(CC(CC)CCCC)C(c9cccs9)=C8C(=O)N7CC(CC)CCCC)s6)s5)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C68H82N4O4S6/c1-9-17-23-43(13-5)39-69-61(53-27-21-37-77-53)57-59(67(69)75)63(71(65(57)73)41-45(15-7)25-19-11-3)55-35-33-51(81-55)49-31-29-47(79-49)48-30-32-50(80-48)52-34-36-56(82-52)64-60-58(66(74)72(64)42-46(16-8)26-20-12-4)62(54-28-22-38-78-54)70(68(60)76)40-44(14-6)24-18-10-2/h21-22,27-38,43-46H,9-20,23-26,39-42H2,1-8H3
InChIKeyNVERGWKKDWVNPS-UHFFFAOYSA-N
XLogP19.54
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.83
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 102492837) is 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6ccc(C7=C8C(=O)N(CC(CC)CCCC)C(c9cccs9)=C8C(=O)N7CC(CC)CCCC)s6)s5)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is NVERGWKKDWVNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82N4O4S6/c1-9-17-23-43(13-5)39-69-61(53-27-21-37-77-53)57-59(67(69)75)63(71(65(57)73)41-45(15-7)25-19-11-3)55-35-33-51(81-55)49-31-29-47(79-49)48-30-32-50(80-48)52-34-36-56(82-52)64-60-58(66(74)72(64)42-46(16-8)26-20-12-4)62(54-28-22-38-78-54)70(68(60)76)40-44(14-6)24-18-10-2/h21-22,27-38,43-46H,9-20,23-26,39-42H2,1-8H3.
What are the key properties of 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1211.83 g/mol, XLogP of 19.54, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102492837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).