4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile

C87H134N6O2S2 — CID 166444154

IUPAC4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(C#N)cc5)c5nn(CC(CCCCCCCC)CCCCCCCCCC)nc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C87H134N6O2S2/c1-7-13-19-25-31-34-40-45-52-71(50-43-37-28-22-16-10-4)67-91-84(78-56-49-65-96-78)80-81(87(91)95)85(92(86(80)94)68-72(51-44-38-29-23-17-11-5)53-46-41-35-32-26-20-14-8-2)79-64-63-77(97-79)76-62-61-75(74-59-57-70(66-88)58-60-74)82-83(76)90-93(89-82)69-73(54-47-39-30-24-18-12-6)55-48-42-36-33-27-21-15-9-3/h49,56-65,71-73H,7-48,50-55,67-69H2,1-6H3
InChIKeyPRFZYTDYEGBIPQ-UHFFFAOYSA-N
MW1360.20 g/mol
LogP27.26
Rot. Bonds58

About 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile

4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile (PubChem CID 166444154) has the molecular formula C87H134N6O2S2 and a molecular weight of 1360.20 g/mol. Its IUPAC name is 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile
PubChem CID166444154
Molecular FormulaC87H134N6O2S2
Molecular Weight1360.20 g/mol
Exact Mass1359.00
IUPAC Name4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(C#N)cc5)c5nn(CC(CCCCCCCC)CCCCCCCCCC)nc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C87H134N6O2S2/c1-7-13-19-25-31-34-40-45-52-71(50-43-37-28-22-16-10-4)67-91-84(78-56-49-65-96-78)80-81(87(91)95)85(92(86(80)94)68-72(51-44-38-29-23-17-11-5)53-46-41-35-32-26-20-14-8-2)79-64-63-77(97-79)76-62-61-75(74-59-57-70(66-88)58-60-74)82-83(76)90-93(89-82)69-73(54-47-39-30-24-18-12-6)55-48-42-36-33-27-21-15-9-3/h49,56-65,71-73H,7-48,50-55,67-69H2,1-6H3
InChIKeyPRFZYTDYEGBIPQ-UHFFFAOYSA-N
XLogP27.26
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds58
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.20
LogP ≤ 527.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile?
The IUPAC name of 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile (CID 166444154) is 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile?
The canonical SMILES for 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4ccc(-c5ccc(C#N)cc5)c5nn(CC(CCCCCCCC)CCCCCCCCCC)nc45)s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile?
The InChIKey is PRFZYTDYEGBIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H134N6O2S2/c1-7-13-19-25-31-34-40-45-52-71(50-43-37-28-22-16-10-4)67-91-84(78-56-49-65-96-78)80-81(87(91)95)85(92(86(80)94)68-72(51-44-38-29-23-17-11-5)53-46-41-35-32-26-20-14-8-2)79-64-63-77(97-79)76-62-61-75(74-59-57-70(66-88)58-60-74)82-83(76)90-93(89-82)69-73(54-47-39-30-24-18-12-6)55-48-42-36-33-27-21-15-9-3/h49,56-65,71-73H,7-48,50-55,67-69H2,1-6H3.
What are the key properties of 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile?
4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile has a molecular weight of 1360.20 g/mol, XLogP of 27.26, 58 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-[2,5-bis(2-octyldodecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-2-(2-octyldodecyl)benzotriazol-4-yl]benzonitrile is sourced from PubChem (CID 166444154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).