1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C106H140Br2N4O4 — CID 123750247

About 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 123750247) has the molecular formula C106H140Br2N4O4 and a molecular weight of 1694.12 g/mol. Its IUPAC name is 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 123750247
• Molecular Formula: C106H140Br2N4O4
• Molecular Weight: 1694.12 g/mol
• Exact Mass: 1690.92
• IUPAC Name: 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: C/C=C/c1ccc(/C=C/c2ccc(C3=C4C(=O)N(CCCCCCCCCCCC)C(c5ccc(C)cc5)=C4C(=O)N3CCCCCCCCCCCC)cc2)cc1.C=Cc1ccc(C=C)cc1.CCCCCCCCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCCCCCCCC)C(=O)C2=C1c1ccc(Br)cc1
• InChI: InChI=1S/C54H72N2O2.C42H58Br2N2O2.C10H10/c1-5-8-10-12-14-16-18-20-22-24-41-55-51(47-37-27-43(4)28-38-47)49-50(54(55)58)52(56(53(49)57)42-25-23-21-19-17-15-13-11-9-6-2)48-39-35-46(36-40-48)34-33-45-31-29-44(26-7-3)30-32-45;1-3-5-7-9-11-13-15-17-19-21-31-45-39(33-23-27-35(43)28-24-33)37-38(41(45)47)40(34-25-29-36(44)30-26-34)46(42(37)48)32-22-20-18-16-14-12-10-8-6-4-2;1-3-9-5-7-10(4-2)8-6-9/h7,26-40H,5-6,8-25,41-42H2,1-4H3;23-30H,3-22,31-32H2,1-2H3;3-8H,1-2H2/b26-7+,34-33+
• InChIKey: YQAZGUUKSAQYGO-FOWHBMIHSA-N
• XLogP: 30.68
• TPSA: 81.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 53
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1694.12
LogP ≤ 5	30.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 123750247) is 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is C/C=C/c1ccc(/C=C/c2ccc(C3=C4C(=O)N(CCCCCCCCCCCC)C(c5ccc(C)cc5)=C4C(=O)N3CCCCCCCCCCCC)cc2)cc1.C=Cc1ccc(C=C)cc1.CCCCCCCCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCCCCCCCC)C(=O)C2=C1c1ccc(Br)cc1.

What is the InChIKey of 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is YQAZGUUKSAQYGO-FOWHBMIHSA-N. The full InChI is InChI=1S/C54H72N2O2.C42H58Br2N2O2.C10H10/c1-5-8-10-12-14-16-18-20-22-24-41-55-51(47-37-27-43(4)28-38-47)49-50(54(55)58)52(56(53(49)57)42-25-23-21-19-17-15-13-11-9-6-2)48-39-35-46(36-40-48)34-33-45-31-29-44(26-7-3)30-32-45;1-3-5-7-9-11-13-15-17-19-21-31-45-39(33-23-27-35(43)28-24-33)37-38(41(45)47)40(34-25-29-36(44)30-26-34)46(42(37)48)32-22-20-18-16-14-12-10-8-6-4-2;1-3-9-5-7-10(4-2)8-6-9/h7,26-40H,5-6,8-25,41-42H2,1-4H3;23-30H,3-22,31-32H2,1-2H3;3-8H,1-2H2/b26-7+,34-33+;;.

What are the key properties of 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?

1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1694.12 g/mol, XLogP of 30.68, 53 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 123750247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).