3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid

C72H83FN4O6S — CID 123197645

IUPAC3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(C=C(C#N)C(=O)O)c(F)c7)cc6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)cc1
InChIInChI=1S/C72H83FN4O6S/c1-7-13-17-19-43-82-61-37-33-59(34-38-61)77(60-35-39-62(40-36-60)83-44-20-18-14-8-2)58-31-29-53(30-32-58)64-41-42-65(84-64)69-67-66(70(78)76(69)49-51(12-6)22-16-10-4)68(75(71(67)79)48-50(11-5)21-15-9-3)54-25-23-52(24-26-54)55-27-28-56(63(73)46-55)45-57(47-74)72(80)81/h23-42,45-46,50-51H,7-22,43-44,48-49H2,1-6H3,(H,80,81)
InChIKeyZUUXNEDLKLIJHQ-UHFFFAOYSA-N
MW1151.54 g/mol
LogP18.84
Rot. Bonds33

About 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid

3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid (PubChem CID 123197645) has the molecular formula C72H83FN4O6S and a molecular weight of 1151.54 g/mol. Its IUPAC name is 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid
PubChem CID123197645
Molecular FormulaC72H83FN4O6S
Molecular Weight1151.54 g/mol
Exact Mass1150.60
IUPAC Name3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(C=C(C#N)C(=O)O)c(F)c7)cc6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)cc1
InChIInChI=1S/C72H83FN4O6S/c1-7-13-17-19-43-82-61-37-33-59(34-38-61)77(60-35-39-62(40-36-60)83-44-20-18-14-8-2)58-31-29-53(30-32-58)64-41-42-65(84-64)69-67-66(70(78)76(69)49-51(12-6)22-16-10-4)68(75(71(67)79)48-50(11-5)21-15-9-3)54-25-23-52(24-26-54)55-27-28-56(63(73)46-55)45-57(47-74)72(80)81/h23-42,45-46,50-51H,7-22,43-44,48-49H2,1-6H3,(H,80,81)
InChIKeyZUUXNEDLKLIJHQ-UHFFFAOYSA-N
XLogP18.84
TPSA123.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.54
LogP ≤ 518.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid (CID 123197645) is 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(C=C(C#N)C(=O)O)c(F)c7)cc6)=C5C(=O)N4CC(CC)CCCC)s3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is ZUUXNEDLKLIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H83FN4O6S/c1-7-13-17-19-43-82-61-37-33-59(34-38-61)77(60-35-39-62(40-36-60)83-44-20-18-14-8-2)58-31-29-53(30-32-58)64-41-42-65(84-64)69-67-66(70(78)76(69)49-51(12-6)22-16-10-4)68(75(71(67)79)48-50(11-5)21-15-9-3)54-25-23-52(24-26-54)55-27-28-56(63(73)46-55)45-57(47-74)72(80)81/h23-42,45-46,50-51H,7-22,43-44,48-49H2,1-6H3,(H,80,81).
What are the key properties of 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid?
3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 1151.54 g/mol, XLogP of 18.84, 33 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 123197645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).