1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C94H112N6O4S9 — CID 59629057

IUPAC1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(C9=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc(-c%13ccc(CCCCCC)s%13)s%12)s%11)=C%10C(=O)N9CC(CC)CCCC)s8)c8nsnc78)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1
InChIInChI=1S/C94H112N6O4S9/c1-11-21-27-29-35-63-37-41-69(105-63)71-45-47-73(109-71)75-49-53-79(111-75)89-83-81(91(101)99(89)57-61(19-9)33-25-15-5)87(97(93(83)103)55-59(17-7)31-23-13-3)77-51-43-67(107-77)65-39-40-66(86-85(65)95-113-96-86)68-44-52-78(108-68)88-82-84(94(104)98(88)56-60(18-8)32-24-14-4)90(100(92(82)102)58-62(20-10)34-26-16-6)80-54-50-76(112-80)74-48-46-72(110-74)70-42-38-64(106-70)36-30-28-22-12-2/h37-54,59-62H,11-36,55-58H2,1-10H3
InChIKeyKXVGMNSAVQIQKK-UHFFFAOYSA-N
MW1678.57 g/mol
LogP28.91
Rot. Bonds44

About 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 59629057) has the molecular formula C94H112N6O4S9 and a molecular weight of 1678.57 g/mol. Its IUPAC name is 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID59629057
Molecular FormulaC94H112N6O4S9
Molecular Weight1678.57 g/mol
Exact Mass1676.62
IUPAC Name1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(C9=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc(-c%13ccc(CCCCCC)s%13)s%12)s%11)=C%10C(=O)N9CC(CC)CCCC)s8)c8nsnc78)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1
InChIInChI=1S/C94H112N6O4S9/c1-11-21-27-29-35-63-37-41-69(105-63)71-45-47-73(109-71)75-49-53-79(111-75)89-83-81(91(101)99(89)57-61(19-9)33-25-15-5)87(97(93(83)103)55-59(17-7)31-23-13-3)77-51-43-67(107-77)65-39-40-66(86-85(65)95-113-96-86)68-44-52-78(108-68)88-82-84(94(104)98(88)56-60(18-8)32-24-14-4)90(100(92(82)102)58-62(20-10)34-26-16-6)80-54-50-76(112-80)74-48-46-72(110-74)70-42-38-64(106-70)36-30-28-22-12-2/h37-54,59-62H,11-36,55-58H2,1-10H3
InChIKeyKXVGMNSAVQIQKK-UHFFFAOYSA-N
XLogP28.91
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.57
LogP ≤ 528.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-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 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 59629057) is 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(C9=C%10C(=O)N(CC(CC)CCCC)C(c%11ccc(-c%12ccc(-c%13ccc(CCCCCC)s%13)s%12)s%11)=C%10C(=O)N9CC(CC)CCCC)s8)c8nsnc78)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1.
What is the InChIKey of 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is KXVGMNSAVQIQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H112N6O4S9/c1-11-21-27-29-35-63-37-41-69(105-63)71-45-47-73(109-71)75-49-53-79(111-75)89-83-81(91(101)99(89)57-61(19-9)33-25-15-5)87(97(93(83)103)55-59(17-7)31-23-13-3)77-51-43-67(107-77)65-39-40-66(86-85(65)95-113-96-86)68-44-52-78(108-68)88-82-84(94(104)98(88)56-60(18-8)32-24-14-4)90(100(92(82)102)58-62(20-10)34-26-16-6)80-54-50-76(112-80)74-48-46-72(110-74)70-42-38-64(106-70)36-30-28-22-12-2/h37-54,59-62H,11-36,55-58H2,1-10H3.
What are the key properties of 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1678.57 g/mol, XLogP of 28.91, 44 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 59629057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).