4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione

C63H80N2O2S4 — CID 90224130

IUPAC4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(-c4sc(C5=C6C=CC=C(c7cc(CCCCCC)c(C)s7)C(=CC=C5)C6)cc4CCCCCC)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C63H80N2O2S4/c1-7-11-15-19-21-25-39-64-59(52-36-35-44(5)68-52)57-58(63(64)67)60(65(62(57)66)40-26-22-20-16-12-8-2)53-37-38-54(70-53)61-49(30-24-18-14-10-4)43-56(71-61)51-34-28-31-47-41-48(51)32-27-33-50(47)55-42-46(45(6)69-55)29-23-17-13-9-3/h27-28,31-38,42-43H,7-26,29-30,39-41H2,1-6H3
InChIKeyHQZLYMQFJIKXDL-UHFFFAOYSA-N
MW1025.61 g/mol
LogP19.28
Rot. Bonds29

About 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 90224130) has the molecular formula C63H80N2O2S4 and a molecular weight of 1025.61 g/mol. Its IUPAC name is 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID90224130
Molecular FormulaC63H80N2O2S4
Molecular Weight1025.61 g/mol
Exact Mass1024.51
IUPAC Name4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(-c4sc(C5=C6C=CC=C(c7cc(CCCCCC)c(C)s7)C(=CC=C5)C6)cc4CCCCCC)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C63H80N2O2S4/c1-7-11-15-19-21-25-39-64-59(52-36-35-44(5)68-52)57-58(63(64)67)60(65(62(57)66)40-26-22-20-16-12-8-2)53-37-38-54(70-53)61-49(30-24-18-14-10-4)43-56(71-61)51-34-28-31-47-41-48(51)32-27-33-50(47)55-42-46(45(6)69-55)29-23-17-13-9-3/h27-28,31-38,42-43H,7-26,29-30,39-41H2,1-6H3
InChIKeyHQZLYMQFJIKXDL-UHFFFAOYSA-N
XLogP19.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.61
LogP ≤ 519.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 90224130) is 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCN1C(=O)C2=C(c3ccc(-c4sc(C5=C6C=CC=C(c7cc(CCCCCC)c(C)s7)C(=CC=C5)C6)cc4CCCCCC)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C)s1.
What is the InChIKey of 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is HQZLYMQFJIKXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80N2O2S4/c1-7-11-15-19-21-25-39-64-59(52-36-35-44(5)68-52)57-58(63(64)67)60(65(62(57)66)40-26-22-20-16-12-8-2)53-37-38-54(70-53)61-49(30-24-18-14-10-4)43-56(71-61)51-34-28-31-47-41-48(51)32-27-33-50(47)55-42-46(45(6)69-55)29-23-17-13-9-3/h27-28,31-38,42-43H,7-26,29-30,39-41H2,1-6H3.
What are the key properties of 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1025.61 g/mol, XLogP of 19.28, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-hexyl-5-[7-(4-hexyl-5-methylthiophen-2-yl)-2-bicyclo[4.4.1]undeca-1,3,5,7,9-pentaenyl]thiophen-2-yl]thiophen-2-yl]-1-(5-methylthiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 90224130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).