(E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C56H54N4O4S3 — CID 134822624

IUPAC(E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)s1
InChIInChI=1S/C56H54N4O4S3/c1-5-9-15-35(7-3)33-58-52(48-29-27-45(66-48)37-21-23-39(24-22-37)60-43-19-13-11-17-41(43)42-18-12-14-20-44(42)60)50-51(55(58)62)53(59(54(50)61)34-36(8-4)16-10-6-2)49-30-28-47(67-49)46-26-25-40(65-46)31-38(32-57)56(63)64/h11-14,17-31,35-36H,5-10,15-16,33-34H2,1-4H3,(H,63,64)/b38-31+
InChIKeyVBPDKEQBLXDMAC-KPITYXSVSA-N
MW943.27 g/mol
LogP14.53
Rot. Bonds19

About (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 134822624) has the molecular formula C56H54N4O4S3 and a molecular weight of 943.27 g/mol. Its IUPAC name is (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID134822624
Molecular FormulaC56H54N4O4S3
Molecular Weight943.27 g/mol
Exact Mass942.33
IUPAC Name(E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)s1
InChIInChI=1S/C56H54N4O4S3/c1-5-9-15-35(7-3)33-58-52(48-29-27-45(66-48)37-21-23-39(24-22-37)60-43-19-13-11-17-41(43)42-18-12-14-20-44(42)60)50-51(55(58)62)53(59(54(50)61)34-36(8-4)16-10-6-2)49-30-28-47(67-49)46-26-25-40(65-46)31-38(32-57)56(63)64/h11-14,17-31,35-36H,5-10,15-16,33-34H2,1-4H3,(H,63,64)/b38-31+
InChIKeyVBPDKEQBLXDMAC-KPITYXSVSA-N
XLogP14.53
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.27
LogP ≤ 514.53
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': '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 (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 134822624) is (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)s1.
What is the InChIKey of (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is VBPDKEQBLXDMAC-KPITYXSVSA-N. The full InChI is InChI=1S/C56H54N4O4S3/c1-5-9-15-35(7-3)33-58-52(48-29-27-45(66-48)37-21-23-39(24-22-37)60-43-19-13-11-17-41(43)42-18-12-14-20-44(42)60)50-51(55(58)62)53(59(54(50)61)34-36(8-4)16-10-6-2)49-30-28-47(67-49)46-26-25-40(65-46)31-38(32-57)56(63)64/h11-14,17-31,35-36H,5-10,15-16,33-34H2,1-4H3,(H,63,64)/b38-31+.
What are the key properties of (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 943.27 g/mol, XLogP of 14.53, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[1-[5-(4-carbazol-9-ylphenyl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 134822624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).