1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C62H102Br2N2O2S2 — CID 58453911

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C62H102Br2N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-65-59(53-45-47-55(63)69-53)57-58(61(65)67)60(54-46-48-56(64)70-54)66(62(57)68)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyFYIOMGMQCNUOFL-UHFFFAOYSA-N
MW1131.45 g/mol
LogP22.06
Rot. Bonds46

About 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 58453911) has the molecular formula C62H102Br2N2O2S2 and a molecular weight of 1131.45 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID58453911
Molecular FormulaC62H102Br2N2O2S2
Molecular Weight1131.45 g/mol
Exact Mass1128.57
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C62H102Br2N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-65-59(53-45-47-55(63)69-53)57-58(61(65)67)60(54-46-48-56(64)70-54)66(62(57)68)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyFYIOMGMQCNUOFL-UHFFFAOYSA-N
XLogP22.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.45
LogP ≤ 522.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 58453911) is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(Br)s1.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is FYIOMGMQCNUOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H102Br2N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-65-59(53-45-47-55(63)69-53)57-58(61(65)67)60(54-46-48-56(64)70-54)66(62(57)68)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1131.45 g/mol, XLogP of 22.06, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 58453911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).