2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C90H116F2N4O2S9 — CID 177117382

IUPAC2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5sc(-c6ccc(-c7c(F)c(F)c(-c8ccc(-c9cc%10sc(C)cc%10s9)s8)c8nsnc78)s6)cc5s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C90H116F2N4O2S9/c1-7-11-15-19-23-27-29-33-37-41-44-63(43-39-35-31-25-21-17-13-9-3)59-95-87(70-48-47-61(5)99-70)81-82(90(95)98)88(96(89(81)97)60-64(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2)71-54-51-67(103-71)75-58-78-77(106-75)57-74(105-78)66-50-53-69(102-66)80-84(92)83(91)79(85-86(80)94-107-93-85)68-52-49-65(101-68)73-56-76-72(104-73)55-62(6)100-76/h47-58,63-64H,7-46,59-60H2,1-6H3
InChIKeyIIJUIZUFNLFPPV-UHFFFAOYSA-N
MW1612.54 g/mol
LogP32.44
Rot. Bonds51

About 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 177117382) has the molecular formula C90H116F2N4O2S9 and a molecular weight of 1612.54 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-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-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID177117382
Molecular FormulaC90H116F2N4O2S9
Molecular Weight1612.54 g/mol
Exact Mass1610.66
IUPAC Name2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5sc(-c6ccc(-c7c(F)c(F)c(-c8ccc(-c9cc%10sc(C)cc%10s9)s8)c8nsnc78)s6)cc5s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C90H116F2N4O2S9/c1-7-11-15-19-23-27-29-33-37-41-44-63(43-39-35-31-25-21-17-13-9-3)59-95-87(70-48-47-61(5)99-70)81-82(90(95)98)88(96(89(81)97)60-64(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2)71-54-51-67(103-71)75-58-78-77(106-75)57-74(105-78)66-50-53-69(102-66)80-84(92)83(91)79(85-86(80)94-107-93-85)68-52-49-65(101-68)73-56-76-72(104-73)55-62(6)100-76/h47-58,63-64H,7-46,59-60H2,1-6H3
InChIKeyIIJUIZUFNLFPPV-UHFFFAOYSA-N
XLogP32.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds51
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.54
LogP ≤ 532.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-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 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-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-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 177117382) is 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-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-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-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-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-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(-c4cc5sc(-c6ccc(-c7c(F)c(F)c(-c8ccc(-c9cc%10sc(C)cc%10s9)s8)c8nsnc78)s6)cc5s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1.
What is the InChIKey of 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is IIJUIZUFNLFPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H116F2N4O2S9/c1-7-11-15-19-23-27-29-33-37-41-44-63(43-39-35-31-25-21-17-13-9-3)59-95-87(70-48-47-61(5)99-70)81-82(90(95)98)88(96(89(81)97)60-64(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2)71-54-51-67(103-71)75-58-78-77(106-75)57-74(105-78)66-50-53-69(102-66)80-84(92)83(91)79(85-86(80)94-107-93-85)68-52-49-65(101-68)73-56-76-72(104-73)55-62(6)100-76/h47-58,63-64H,7-46,59-60H2,1-6H3.
What are the key properties of 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1612.54 g/mol, XLogP of 32.44, 51 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-decyltetradecyl)-4-[5-[2-[5-[5,6-difluoro-7-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 177117382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).