2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C63H84N2O2S6 — CID 143787256

IUPAC2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESC=C/C=C(\SC)c1ccc(C2=C3C(=O)N(CC(CCCCCC)CCCCCCCC)C(c4ccc(-c5ccc(-c6ccc(-c7cccs7)s6)s5)s4)=C3C(=O)N2CC(CCCCCC)CCCCCCCC)s1
InChIInChI=1S/C63H84N2O2S6/c1-7-12-16-20-22-26-32-46(30-24-18-14-9-3)44-64-60(56-41-39-50(72-56)48(68-6)29-11-5)58-59(63(64)67)61(65(62(58)66)45-47(31-25-19-15-10-4)33-27-23-21-17-13-8-2)57-42-40-55(73-57)54-38-37-53(71-54)52-36-35-51(70-52)49-34-28-43-69-49/h11,28-29,34-43,46-47H,5,7-10,12-27,30-33,44-45H2,1-4,6H3/b48-29-
InChIKeyCHJMQBAHOHIYEL-APMPCJMNSA-N
MW1093.78 g/mol
LogP21.37
Rot. Bonds36

About 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 143787256) has the molecular formula C63H84N2O2S6 and a molecular weight of 1093.78 g/mol. Its IUPAC name is 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID143787256
Molecular FormulaC63H84N2O2S6
Molecular Weight1093.78 g/mol
Exact Mass1092.49
IUPAC Name2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESC=C/C=C(\SC)c1ccc(C2=C3C(=O)N(CC(CCCCCC)CCCCCCCC)C(c4ccc(-c5ccc(-c6ccc(-c7cccs7)s6)s5)s4)=C3C(=O)N2CC(CCCCCC)CCCCCCCC)s1
InChIInChI=1S/C63H84N2O2S6/c1-7-12-16-20-22-26-32-46(30-24-18-14-9-3)44-64-60(56-41-39-50(72-56)48(68-6)29-11-5)58-59(63(64)67)61(65(62(58)66)45-47(31-25-19-15-10-4)33-27-23-21-17-13-8-2)57-42-40-55(73-57)54-38-37-53(71-54)52-36-35-51(70-52)49-34-28-43-69-49/h11,28-29,34-43,46-47H,5,7-10,12-27,30-33,44-45H2,1-4,6H3/b48-29-
InChIKeyCHJMQBAHOHIYEL-APMPCJMNSA-N
XLogP21.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.78
LogP ≤ 521.37
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 143787256) is 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-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-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is C=C/C=C(\SC)c1ccc(C2=C3C(=O)N(CC(CCCCCC)CCCCCCCC)C(c4ccc(-c5ccc(-c6ccc(-c7cccs7)s6)s5)s4)=C3C(=O)N2CC(CCCCCC)CCCCCCCC)s1.
What is the InChIKey of 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is CHJMQBAHOHIYEL-APMPCJMNSA-N. The full InChI is InChI=1S/C63H84N2O2S6/c1-7-12-16-20-22-26-32-46(30-24-18-14-9-3)44-64-60(56-41-39-50(72-56)48(68-6)29-11-5)58-59(63(64)67)61(65(62(58)66)45-47(31-25-19-15-10-4)33-27-23-21-17-13-8-2)57-42-40-55(73-57)54-38-37-53(71-54)52-36-35-51(70-52)49-34-28-43-69-49/h11,28-29,34-43,46-47H,5,7-10,12-27,30-33,44-45H2,1-4,6H3/b48-29-.
What are the key properties of 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1093.78 g/mol, XLogP of 21.37, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 143787256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).