(Z)-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-isocyanoprop-2-enoic acid

C72H83FN4O6S — CID 123680775

About (Z)-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-isocyanoprop-2-enoic acid

(Z)-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-isocyanoprop-2-enoic acid (PubChem CID 123680775) has the molecular formula C72H83FN4O6S and a molecular weight of 1151.54 g/mol. Its IUPAC name is (Z)-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-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-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-isocyanoprop-2-enoic acid
• PubChem CID: 123680775
• Molecular Formula: C72H83FN4O6S
• Molecular Weight: 1151.54 g/mol
• Exact Mass: 1150.60
• IUPAC Name: (Z)-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-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C\c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc(N(c7ccc(OCCCCCC)cc7)c7ccc(OCCCCCC)cc7)cc6)s5)=C4C(=O)N3CC(CC)CCCC)cc2)cc1F)C(=O)O
• InChI: InChI=1S/C72H83FN4O6S/c1-8-14-18-20-44-82-60-38-34-58(35-39-60)77(59-36-40-61(41-37-59)83-45-21-19-15-9-2)57-32-30-53(31-33-57)64-42-43-65(84-64)69-67-66(70(78)76(69)49-51(13-6)23-17-11-4)68(75(71(67)79)48-50(12-5)22-16-10-3)54-26-24-52(25-27-54)55-28-29-56(62(73)46-55)47-63(74-7)72(80)81/h24-43,46-47,50-51H,8-23,44-45,48-49H2,1-6H3,(H,80,81)/b63-47-
• InChIKey: FUTJRIVETOUZTM-NSRHSLADSA-N
• XLogP: 19.19
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.54
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-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-isocyanoprop-2-enoic acid?

The IUPAC name of (Z)-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-isocyanoprop-2-enoic acid (CID 123680775) is (Z)-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-isocyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-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-isocyanoprop-2-enoic acid?

The canonical SMILES for (Z)-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-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(C3=C4C(=O)N(CC(CC)CCCC)C(c5ccc(-c6ccc(N(c7ccc(OCCCCCC)cc7)c7ccc(OCCCCCC)cc7)cc6)s5)=C4C(=O)N3CC(CC)CCCC)cc2)cc1F)C(=O)O.

What is the InChIKey of (Z)-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-isocyanoprop-2-enoic acid?

The InChIKey is FUTJRIVETOUZTM-NSRHSLADSA-N. The full InChI is InChI=1S/C72H83FN4O6S/c1-8-14-18-20-44-82-60-38-34-58(35-39-60)77(59-36-40-61(41-37-59)83-45-21-19-15-9-2)57-32-30-53(31-33-57)64-42-43-65(84-64)69-67-66(70(78)76(69)49-51(13-6)23-17-11-4)68(75(71(67)79)48-50(12-5)22-16-10-3)54-26-24-52(25-27-54)55-28-29-56(62(73)46-55)47-63(74-7)72(80)81/h24-43,46-47,50-51H,8-23,44-45,48-49H2,1-6H3,(H,80,81)/b63-47-.

What are the key properties of (Z)-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-isocyanoprop-2-enoic acid?

(Z)-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-isocyanoprop-2-enoic acid has a molecular weight of 1151.54 g/mol, XLogP of 19.19, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-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-isocyanoprop-2-enoic acid is sourced from PubChem (CID 123680775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).