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

C66H94N2O2S5 — CID 139212129

IUPAC2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C66H94N2O2S5/c1-5-9-13-17-21-23-27-31-37-51(35-29-25-19-15-11-7-3)49-67-63(59-40-34-48-72-59)61-62(66(67)70)64(60-46-45-58(75-60)57-44-43-56(74-57)55-42-41-54(73-55)53-39-33-47-71-53)68(65(61)69)50-52(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-48,51-52H,5-32,35-38,49-50H2,1-4H3
InChIKeyQBBGBVSNSMIHAP-UHFFFAOYSA-N
MW1107.82 g/mol
LogP22.60
Rot. Bonds41

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

2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 139212129) has the molecular formula C66H94N2O2S5 and a molecular weight of 1107.82 g/mol. Its IUPAC name is 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID139212129
Molecular FormulaC66H94N2O2S5
Molecular Weight1107.82 g/mol
Exact Mass1106.59
IUPAC Name2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C66H94N2O2S5/c1-5-9-13-17-21-23-27-31-37-51(35-29-25-19-15-11-7-3)49-67-63(59-40-34-48-72-59)61-62(66(67)70)64(60-46-45-58(75-60)57-44-43-56(74-57)55-42-41-54(73-55)53-39-33-47-71-53)68(65(61)69)50-52(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-48,51-52H,5-32,35-38,49-50H2,1-4H3
InChIKeyQBBGBVSNSMIHAP-UHFFFAOYSA-N
XLogP22.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.82
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 139212129) is 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is QBBGBVSNSMIHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N2O2S5/c1-5-9-13-17-21-23-27-31-37-51(35-29-25-19-15-11-7-3)49-67-63(59-40-34-48-72-59)61-62(66(67)70)64(60-46-45-58(75-60)57-44-43-56(74-57)55-42-41-54(73-55)53-39-33-47-71-53)68(65(61)69)50-52(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-48,51-52H,5-32,35-38,49-50H2,1-4H3.
What are the key properties of 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1107.82 g/mol, XLogP of 22.60, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 139212129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).