2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C38H28N6O4 — CID 2851149

IUPAC2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(/N=N/c2ccc(C)cc2-n2c(=O)c3cc4c(=O)n(-c5cc(C)ccc5/N=N/c5ccc(C)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C38H28N6O4/c1-21-5-11-25(12-6-21)39-41-31-15-9-23(3)17-33(31)43-35(45)27-19-29-30(20-28(27)36(43)46)38(48)44(37(29)47)34-18-24(4)10-16-32(34)42-40-26-13-7-22(2)8-14-26/h5-20H,1-4H3/b41-39+,42-40+
InChIKeyGGBNUSXRNVKWLT-LMXNTIJMSA-N
MW632.68 g/mol
LogP7.96
Rot. Bonds6

About 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 2851149) has the molecular formula C38H28N6O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID2851149
Molecular FormulaC38H28N6O4
Molecular Weight632.68 g/mol
Exact Mass632.22
IUPAC Name2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(/N=N/c2ccc(C)cc2-n2c(=O)c3cc4c(=O)n(-c5cc(C)ccc5/N=N/c5ccc(C)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C38H28N6O4/c1-21-5-11-25(12-6-21)39-41-31-15-9-23(3)17-33(31)43-35(45)27-19-29-30(20-28(27)36(43)46)38(48)44(37(29)47)34-18-24(4)10-16-32(34)42-40-26-13-7-22(2)8-14-26/h5-20H,1-4H3/b41-39+,42-40+
InChIKeyGGBNUSXRNVKWLT-LMXNTIJMSA-N
XLogP7.96
TPSA127.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 2851149) is 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(/N=N/c2ccc(C)cc2-n2c(=O)c3cc4c(=O)n(-c5cc(C)ccc5/N=N/c5ccc(C)cc5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is GGBNUSXRNVKWLT-LMXNTIJMSA-N. The full InChI is InChI=1S/C38H28N6O4/c1-21-5-11-25(12-6-21)39-41-31-15-9-23(3)17-33(31)43-35(45)27-19-29-30(20-28(27)36(43)46)38(48)44(37(29)47)34-18-24(4)10-16-32(34)42-40-26-13-7-22(2)8-14-26/h5-20H,1-4H3/b41-39+,42-40+.
What are the key properties of 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 632.68 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[5-methyl-2-[(4-methylphenyl)diazenyl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 2851149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).