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]thiophene-2-carbaldehyde

C49H53N3O3S3 — CID 134822613

IUPAC5-[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]thiophene-2-carbaldehyde
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C=O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc3c(c2)c2ccccc2n3CC)s1
InChIInChI=1S/C49H53N3O3S3/c1-6-11-15-31(8-3)28-51-46(42-25-23-39(57-42)33-19-21-38-36(27-33)35-17-13-14-18-37(35)50(38)10-5)44-45(49(51)55)47(52(48(44)54)29-32(9-4)16-12-7-2)43-26-24-41(58-43)40-22-20-34(30-53)56-40/h13-14,17-27,30-32H,6-12,15-16,28-29H2,1-5H3
InChIKeyONQMBNIMWZVGNC-UHFFFAOYSA-N
MW828.18 g/mol
LogP13.39
Rot. Bonds18

About 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]thiophene-2-carbaldehyde

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]thiophene-2-carbaldehyde (PubChem CID 134822613) has the molecular formula C49H53N3O3S3 and a molecular weight of 828.18 g/mol. Its IUPAC name is 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]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[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]thiophene-2-carbaldehyde
PubChem CID134822613
Molecular FormulaC49H53N3O3S3
Molecular Weight828.18 g/mol
Exact Mass827.32
IUPAC Name5-[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]thiophene-2-carbaldehyde
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C=O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc3c(c2)c2ccccc2n3CC)s1
InChIInChI=1S/C49H53N3O3S3/c1-6-11-15-31(8-3)28-51-46(42-25-23-39(57-42)33-19-21-38-36(27-33)35-17-13-14-18-37(35)50(38)10-5)44-45(49(51)55)47(52(48(44)54)29-32(9-4)16-12-7-2)43-26-24-41(58-43)40-22-20-34(30-53)56-40/h13-14,17-27,30-32H,6-12,15-16,28-29H2,1-5H3
InChIKeyONQMBNIMWZVGNC-UHFFFAOYSA-N
XLogP13.39
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.18
LogP ≤ 513.39
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

1,2,3-trimethyl-N-(thiophen-2-ylmethyl)indole-5-carboxamide
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(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
1-Ethyl-2,3-dimethyl-N-[(thiophen-2-YL)methyl]-1H-indole-5-carboxamide
CID 20940082
5-(N-ethylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 138756447
5-(9-Phenyl-9H-carbazol-3-yl)thiophene-2-carbaldehyde
CID 139165092
(1,2-Dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
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CID 4561205
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-5-ethylthieno[2,3-b]thiophene-2-carboxamide
CID 1503205
1-(9-Ethyl-9h-carbazol-3-yl)-3-(2-thienyl)prop-2-en-1-one
CID 129745579
1-(9-Butyl-9h-carbazol-3-yl)-3-(2-thienyl)prop-2-en-1-one
CID 129745928
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'-bithiophene]-5-carbaldehyde
CID 134822618

Frequently Asked Questions

What is the IUPAC name of 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]thiophene-2-carbaldehyde?
The IUPAC name of 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]thiophene-2-carbaldehyde (CID 134822613) is 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]thiophene-2-carbaldehyde.
What is the SMILES notation for 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]thiophene-2-carbaldehyde?
The canonical SMILES for 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]thiophene-2-carbaldehyde is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C=O)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc3c(c2)c2ccccc2n3CC)s1.
What is the InChIKey of 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]thiophene-2-carbaldehyde?
The InChIKey is ONQMBNIMWZVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N3O3S3/c1-6-11-15-31(8-3)28-51-46(42-25-23-39(57-42)33-19-21-38-36(27-33)35-17-13-14-18-37(35)50(38)10-5)44-45(49(51)55)47(52(48(44)54)29-32(9-4)16-12-7-2)43-26-24-41(58-43)40-22-20-34(30-53)56-40/h13-14,17-27,30-32H,6-12,15-16,28-29H2,1-5H3.
What are the key properties of 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]thiophene-2-carbaldehyde?
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]thiophene-2-carbaldehyde has a molecular weight of 828.18 g/mol, XLogP of 13.39, 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-(9-ethylcarbazol-3-yl)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 134822613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).