1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one

C58H60N12O4 — CID 136650940

IUPAC1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCc1ccc(-c2ccc(C3=C4C(=O)N(C)C(c5ccc(-c6ccc(C)n6C)n5C)=C4C(=O)N3C)n2C)n1C.Cc1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccc(C)n6C)n5C)[nH]c(O)c43)n2C)n1C
InChIInChI=1S/C30H32N6O2.C28H28N6O2/c1-17-9-11-19(31(17)3)21-13-15-23(33(21)5)27-25-26(30(38)35(27)7)28(36(8)29(25)37)24-16-14-22(34(24)6)20-12-10-18(2)32(20)4;1-15-7-9-17(31(15)3)19-11-13-21(33(19)5)25-23-24(28(36)29-25)26(30-27(23)35)22-14-12-20(34(22)6)18-10-8-16(2)32(18)4/h9-16H,1-8H3;7-14,29,36H,1-6H3
InChIKeyWAGKTOWZXZLUMK-UHFFFAOYSA-N
MW989.20 g/mol
LogP8.74
Rot. Bonds8

About 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one

1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one (PubChem CID 136650940) has the molecular formula C58H60N12O4 and a molecular weight of 989.20 g/mol. Its IUPAC name is 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Name1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
PubChem CID136650940
Molecular FormulaC58H60N12O4
Molecular Weight989.20 g/mol
Exact Mass988.49
IUPAC Name1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCc1ccc(-c2ccc(C3=C4C(=O)N(C)C(c5ccc(-c6ccc(C)n6C)n5C)=C4C(=O)N3C)n2C)n1C.Cc1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccc(C)n6C)n5C)[nH]c(O)c43)n2C)n1C
InChIInChI=1S/C30H32N6O2.C28H28N6O2/c1-17-9-11-19(31(17)3)21-13-15-23(33(21)5)27-25-26(30(38)35(27)7)28(36(8)29(25)37)24-16-14-22(34(24)6)20-12-10-18(2)32(20)4;1-15-7-9-17(31(15)3)19-11-13-21(33(19)5)25-23-24(28(36)29-25)26(30-27(23)35)22-14-12-20(34(22)6)18-10-8-16(2)32(18)4/h9-16H,1-8H3;7-14,29,36H,1-6H3
InChIKeyWAGKTOWZXZLUMK-UHFFFAOYSA-N
XLogP8.74
TPSA145.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.20
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one?
The IUPAC name of 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one (CID 136650940) is 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one.
What is the SMILES notation for 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one?
The canonical SMILES for 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one is Cc1ccc(-c2ccc(C3=C4C(=O)N(C)C(c5ccc(-c6ccc(C)n6C)n5C)=C4C(=O)N3C)n2C)n1C.Cc1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccc(C)n6C)n5C)[nH]c(O)c43)n2C)n1C.
What is the InChIKey of 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one?
The InChIKey is WAGKTOWZXZLUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2.C28H28N6O2/c1-17-9-11-19(31(17)3)21-13-15-23(33(21)5)27-25-26(30(38)35(27)7)28(36(8)29(25)37)24-16-14-22(34(24)6)20-12-10-18(2)32(20)4;1-15-7-9-17(31(15)3)19-11-13-21(33(19)5)25-23-24(28(36)29-25)26(30-27(23)35)22-14-12-20(34(22)6)18-10-8-16(2)32(18)4/h9-16H,1-8H3;7-14,29,36H,1-6H3.
What are the key properties of 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one?
1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one has a molecular weight of 989.20 g/mol, XLogP of 8.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(1,5-dimethylpyrrol-2-yl)-1-methylpyrrol-2-yl]-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one is sourced from PubChem (CID 136650940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).