2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C68H108F2N2O2S3 — CID 121355160

IUPAC2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4sc(C)c(F)c4F)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C68H108F2N2O2S3/c1-7-11-15-19-23-27-29-33-37-41-44-55(43-39-35-31-25-21-17-13-9-3)51-71-64(57-48-47-53(5)75-57)60-61(68(71)74)65(58-49-50-59(77-58)66-63(70)62(69)54(6)76-66)72(67(60)73)52-56(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-50,55-56H,7-46,51-52H2,1-6H3
InChIKeyMNPGDXXPHIWYNK-UHFFFAOYSA-N
MW1119.82 g/mol
LogP23.16
Rot. Bonds47

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

2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 121355160) has the molecular formula C68H108F2N2O2S3 and a molecular weight of 1119.82 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID121355160
Molecular FormulaC68H108F2N2O2S3
Molecular Weight1119.82 g/mol
Exact Mass1118.75
IUPAC Name2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4sc(C)c(F)c4F)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C68H108F2N2O2S3/c1-7-11-15-19-23-27-29-33-37-41-44-55(43-39-35-31-25-21-17-13-9-3)51-71-64(57-48-47-53(5)75-57)60-61(68(71)74)65(58-49-50-59(77-58)66-63(70)62(69)54(6)76-66)72(67(60)73)52-56(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-50,55-56H,7-46,51-52H2,1-6H3
InChIKeyMNPGDXXPHIWYNK-UHFFFAOYSA-N
XLogP23.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.82
LogP ≤ 523.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 121355160) is 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4sc(C)c(F)c4F)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1.
What is the InChIKey of 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is MNPGDXXPHIWYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H108F2N2O2S3/c1-7-11-15-19-23-27-29-33-37-41-44-55(43-39-35-31-25-21-17-13-9-3)51-71-64(57-48-47-53(5)75-57)60-61(68(71)74)65(58-49-50-59(77-58)66-63(70)62(69)54(6)76-66)72(67(60)73)52-56(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-50,55-56H,7-46,51-52H2,1-6H3.
What are the key properties of 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1119.82 g/mol, XLogP of 23.16, 47 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-decyltetradecyl)-4-[5-(3,4-difluoro-5-methylthiophen-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 121355160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).