(E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C52H54N4O4S3 — CID 134822619

IUPAC(E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-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(-c2ccc3c(c2)c2ccccc2n3CC)s1
InChIInChI=1S/C52H54N4O4S3/c1-6-11-15-32(8-3)30-55-48(44-25-23-41(62-44)34-19-21-40-38(28-34)37-17-13-14-18-39(37)54(40)10-5)46-47(51(55)58)49(56(50(46)57)31-33(9-4)16-12-7-2)45-26-24-43(63-45)42-22-20-36(61-42)27-35(29-53)52(59)60/h13-14,17-28,32-33H,6-12,15-16,30-31H2,1-5H3,(H,59,60)/b35-27+
InChIKeyJODBESPOKYXUHJ-ROMHNNFLSA-N
MW895.23 g/mol
LogP13.56
Rot. Bonds19

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

(E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 134822619) has the molecular formula C52H54N4O4S3 and a molecular weight of 895.23 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID134822619
Molecular FormulaC52H54N4O4S3
Molecular Weight895.23 g/mol
Exact Mass894.33
IUPAC Name(E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-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(-c2ccc3c(c2)c2ccccc2n3CC)s1
InChIInChI=1S/C52H54N4O4S3/c1-6-11-15-32(8-3)30-55-48(44-25-23-41(62-44)34-19-21-40-38(28-34)37-17-13-14-18-39(37)54(40)10-5)46-47(51(55)58)49(56(50(46)57)31-33(9-4)16-12-7-2)45-26-24-43(63-45)42-22-20-36(61-42)27-35(29-53)52(59)60/h13-14,17-28,32-33H,6-12,15-16,30-31H2,1-5H3,(H,59,60)/b35-27+
InChIKeyJODBESPOKYXUHJ-ROMHNNFLSA-N
XLogP13.56
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.23
LogP ≤ 513.56
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)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 134822619) is (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-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(-c2ccc3c(c2)c2ccccc2n3CC)s1.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JODBESPOKYXUHJ-ROMHNNFLSA-N. The full InChI is InChI=1S/C52H54N4O4S3/c1-6-11-15-32(8-3)30-55-48(44-25-23-41(62-44)34-19-21-40-38(28-34)37-17-13-14-18-39(37)54(40)10-5)46-47(51(55)58)49(56(50(46)57)31-33(9-4)16-12-7-2)45-26-24-43(63-45)42-22-20-36(61-42)27-35(29-53)52(59)60/h13-14,17-28,32-33H,6-12,15-16,30-31H2,1-5H3,(H,59,60)/b35-27+.
What are the key properties of (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 895.23 g/mol, XLogP of 13.56, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[1-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 134822619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).