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]thiophene-2-carbaldehyde

C53H53N3O3S3 — CID 134822618

IUPAC5-[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]thiophene-2-carbaldehyde
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C=O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)s1
InChIInChI=1S/C53H53N3O3S3/c1-5-9-15-34(7-3)31-54-50(46-29-27-43(61-46)36-21-23-37(24-22-36)56-41-19-13-11-17-39(41)40-18-12-14-20-42(40)56)48-49(53(54)59)51(55(52(48)58)32-35(8-4)16-10-6-2)47-30-28-45(62-47)44-26-25-38(33-57)60-44/h11-14,17-30,33-35H,5-10,15-16,31-32H2,1-4H3
InChIKeyLMPDXMLODIYICC-UHFFFAOYSA-N
MW876.23 g/mol
LogP14.35
Rot. Bonds18

About 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]thiophene-2-carbaldehyde

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]thiophene-2-carbaldehyde (PubChem CID 134822618) has the molecular formula C53H53N3O3S3 and a molecular weight of 876.23 g/mol. Its IUPAC name is 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]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[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]thiophene-2-carbaldehyde
PubChem CID134822618
Molecular FormulaC53H53N3O3S3
Molecular Weight876.23 g/mol
Exact Mass875.32
IUPAC Name5-[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]thiophene-2-carbaldehyde
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C=O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)s1
InChIInChI=1S/C53H53N3O3S3/c1-5-9-15-34(7-3)31-54-50(46-29-27-43(61-46)36-21-23-37(24-22-36)56-41-19-13-11-17-39(41)40-18-12-14-20-42(40)56)48-49(53(54)59)51(55(52(48)58)32-35(8-4)16-10-6-2)47-30-28-45(62-47)44-26-25-38(33-57)60-44/h11-14,17-30,33-35H,5-10,15-16,31-32H2,1-4H3
InChIKeyLMPDXMLODIYICC-UHFFFAOYSA-N
XLogP14.35
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.23
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[4-[5-[5-(2-ethylhexyl)-1-[5-[9-(2-ethylhexyl)carbazol-3-yl]thiophen-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]thiophen-2-yl]-2-fluorophenyl]prop-2-enoic acid
CID 132497703
N-benzyl-N-methyl-1-[5-(2-methylindol-1-yl)thiophene-2-carbonyl]piperidine-4-carboxamide
CID 20940796
5-(N-ethylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 138756447
5-(9-Phenyl-9H-carbazol-3-yl)thiophene-2-carbaldehyde
CID 139165092
5'-[4-[5-(9-Ethyl-9h-carbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]-[2,2'-bithiophene]-5-carbaldehyde
CID 134822613
(e)-2-Cyano-3-[5'-[4-[5-(9-ethyl-9h-carbazol-3-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]-[2,2'-bithiophen]-5-yl]acrylic acid
CID 134822619
(e)-3-[5'-[4-[5-[4-(9h-Carbazol-9-yl)phenyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrol-1-yl]-[2,2'-bithiophen]-5-yl]-2-cyanoacrylic acid
CID 134822624
5-[4-(2-Ethylhexyl)-4H-thieno[3,2-b]indol-2-yl]thiophene-2-carbaldehyde
CID 138454587
5-(4-Pentadecyl-4H-thieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454653
5-(4-Octadecyl-4H-thieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454676
5-(9-Butyl-7-carbazol-9-ylcarbazol-2-yl)thiophene-2-carbaldehyde
CID 139147045
4-(9-Phenylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 139165091

Frequently Asked Questions

What is the IUPAC name of 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]thiophene-2-carbaldehyde?
The IUPAC name of 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]thiophene-2-carbaldehyde (CID 134822618) is 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]thiophene-2-carbaldehyde.
What is the SMILES notation for 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]thiophene-2-carbaldehyde?
The canonical SMILES for 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]thiophene-2-carbaldehyde is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C=O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)s1.
What is the InChIKey of 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]thiophene-2-carbaldehyde?
The InChIKey is LMPDXMLODIYICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N3O3S3/c1-5-9-15-34(7-3)31-54-50(46-29-27-43(61-46)36-21-23-37(24-22-36)56-41-19-13-11-17-39(41)40-18-12-14-20-42(40)56)48-49(53(54)59)51(55(52(48)58)32-35(8-4)16-10-6-2)47-30-28-45(62-47)44-26-25-38(33-57)60-44/h11-14,17-30,33-35H,5-10,15-16,31-32H2,1-4H3.
What are the key properties of 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]thiophene-2-carbaldehyde?
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]thiophene-2-carbaldehyde has a molecular weight of 876.23 g/mol, XLogP of 14.35, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]thiophene-2-carbaldehyde is sourced from PubChem (CID 134822618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).