2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C58H72N2O2S6 — CID 87458240

IUPAC2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1
InChIInChI=1S/C58H72N2O2S6/c1-7-13-17-19-23-41-25-27-43(63-41)45-29-31-47(65-45)49-33-35-51(67-49)55-53-54(58(62)59(55)37-39(11-5)21-15-9-3)56(60(57(53)61)38-40(12-6)22-16-10-4)52-36-34-50(68-52)48-32-30-46(66-48)44-28-26-42(64-44)24-20-18-14-8-2/h25-36,39-40H,7-24,37-38H2,1-6H3
InChIKeyGLHOKMYMUKAXAC-UHFFFAOYSA-N
MW1021.63 g/mol
LogP19.21
Rot. Bonds28

About 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 87458240) has the molecular formula C58H72N2O2S6 and a molecular weight of 1021.63 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID87458240
Molecular FormulaC58H72N2O2S6
Molecular Weight1021.63 g/mol
Exact Mass1020.39
IUPAC Name2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1
InChIInChI=1S/C58H72N2O2S6/c1-7-13-17-19-23-41-25-27-43(63-41)45-29-31-47(65-45)49-33-35-51(67-49)55-53-54(58(62)59(55)37-39(11-5)21-15-9-3)56(60(57(53)61)38-40(12-6)22-16-10-4)52-36-34-50(68-52)48-32-30-46(66-48)44-28-26-42(64-44)24-20-18-14-8-2/h25-36,39-40H,7-24,37-38H2,1-6H3
InChIKeyGLHOKMYMUKAXAC-UHFFFAOYSA-N
XLogP19.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.63
LogP ≤ 519.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 87458240) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)s1.
What is the InChIKey of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is GLHOKMYMUKAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N2O2S6/c1-7-13-17-19-23-41-25-27-43(63-41)45-29-31-47(65-45)49-33-35-51(67-49)55-53-54(58(62)59(55)37-39(11-5)21-15-9-3)56(60(57(53)61)38-40(12-6)22-16-10-4)52-36-34-50(68-52)48-32-30-46(66-48)44-28-26-42(64-44)24-20-18-14-8-2/h25-36,39-40H,7-24,37-38H2,1-6H3.
What are the key properties of 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1021.63 g/mol, XLogP of 19.21, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 87458240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).