2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C74H74N4O6S2 — CID 122206021

IUPAC2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(C#Cc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(C#Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C74H74N4O6S2/c1-9-13-15-51(11-3)49-75-71(67-47-45-65(85-67)43-21-53-17-23-55(24-18-53)77(57-27-35-61(81-5)36-28-57)58-29-37-62(82-6)38-30-58)69-70(73(75)79)72(76(74(69)80)50-52(12-4)16-14-10-2)68-48-46-66(86-68)44-22-54-19-25-56(26-20-54)78(59-31-39-63(83-7)40-32-59)60-33-41-64(84-8)42-34-60/h17-20,23-42,45-48,51-52H,9-16,49-50H2,1-8H3
InChIKeyBNYPFZLZJKYAPJ-UHFFFAOYSA-N
MW1179.56 g/mol
LogP17.82
Rot. Bonds24

About 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122206021) has the molecular formula C74H74N4O6S2 and a molecular weight of 1179.56 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID122206021
Molecular FormulaC74H74N4O6S2
Molecular Weight1179.56 g/mol
Exact Mass1178.50
IUPAC Name2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(C#Cc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(C#Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C74H74N4O6S2/c1-9-13-15-51(11-3)49-75-71(67-47-45-65(85-67)43-21-53-17-23-55(24-18-53)77(57-27-35-61(81-5)36-28-57)58-29-37-62(82-6)38-30-58)69-70(73(75)79)72(76(74(69)80)50-52(12-4)16-14-10-2)68-48-46-66(86-68)44-22-54-19-25-56(26-20-54)78(59-31-39-63(83-7)40-32-59)60-33-41-64(84-8)42-34-60/h17-20,23-42,45-48,51-52H,9-16,49-50H2,1-8H3
InChIKeyBNYPFZLZJKYAPJ-UHFFFAOYSA-N
XLogP17.82
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.56
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 122206021) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(C#Cc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(C#Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1.
What is the InChIKey of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is BNYPFZLZJKYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74N4O6S2/c1-9-13-15-51(11-3)49-75-71(67-47-45-65(85-67)43-21-53-17-23-55(24-18-53)77(57-27-35-61(81-5)36-28-57)58-29-37-62(82-6)38-30-58)69-70(73(75)79)72(76(74(69)80)50-52(12-4)16-14-10-2)68-48-46-66(86-68)44-22-54-19-25-56(26-20-54)78(59-31-39-63(83-7)40-32-59)60-33-41-64(84-8)42-34-60/h17-20,23-42,45-48,51-52H,9-16,49-50H2,1-8H3.
What are the key properties of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1179.56 g/mol, XLogP of 17.82, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122206021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).