2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C54H30N8O10 — CID 159168435

IUPAC2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc2[nH]c(-c3cc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(c6ccc8[nH]c(-c9cc(-n%10c(=O)c%11cc%12c(=O)n(C)c(=O)c%12cc%11c%10=O)ccc9O)nc8c6)C7=O)cc5C4=O)ccc3O)nc2c1
InChIInChI=1S/C54H30N8O10/c1-23-3-11-39-41(15-23)57-45(55-39)37-18-26(7-13-43(37)63)60-49(67)29-9-4-24(16-31(29)51(60)69)25-5-10-30-32(17-25)52(70)62(50(30)68)28-6-12-40-42(20-28)58-46(56-40)38-19-27(8-14-44(38)64)61-53(71)35-21-33-34(22-36(35)54(61)72)48(66)59(2)47(33)65/h3-22,63-64H,1-2H3,(H,55,57)(H,56,58)
InChIKeyMBKFWLVNJRFSBQ-UHFFFAOYSA-N
MW950.88 g/mol
LogP6.51
Rot. Bonds6

About 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 159168435) has the molecular formula C54H30N8O10 and a molecular weight of 950.88 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID159168435
Molecular FormulaC54H30N8O10
Molecular Weight950.88 g/mol
Exact Mass950.21
IUPAC Name2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc2[nH]c(-c3cc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(c6ccc8[nH]c(-c9cc(-n%10c(=O)c%11cc%12c(=O)n(C)c(=O)c%12cc%11c%10=O)ccc9O)nc8c6)C7=O)cc5C4=O)ccc3O)nc2c1
InChIInChI=1S/C54H30N8O10/c1-23-3-11-39-41(15-23)57-45(55-39)37-18-26(7-13-43(37)63)60-49(67)29-9-4-24(16-31(29)51(60)69)25-5-10-30-32(17-25)52(70)62(50(30)68)28-6-12-40-42(20-28)58-46(56-40)38-19-27(8-14-44(38)64)61-53(71)35-21-33-34(22-36(35)54(61)72)48(66)59(2)47(33)65/h3-22,63-64H,1-2H3,(H,55,57)(H,56,58)
InChIKeyMBKFWLVNJRFSBQ-UHFFFAOYSA-N
XLogP6.51
TPSA250.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.88
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 159168435) is 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc2[nH]c(-c3cc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(c6ccc8[nH]c(-c9cc(-n%10c(=O)c%11cc%12c(=O)n(C)c(=O)c%12cc%11c%10=O)ccc9O)nc8c6)C7=O)cc5C4=O)ccc3O)nc2c1.
What is the InChIKey of 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MBKFWLVNJRFSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N8O10/c1-23-3-11-39-41(15-23)57-45(55-39)37-18-26(7-13-43(37)63)60-49(67)29-9-4-24(16-31(29)51(60)69)25-5-10-30-32(17-25)52(70)62(50(30)68)28-6-12-40-42(20-28)58-46(56-40)38-19-27(8-14-44(38)64)61-53(71)35-21-33-34(22-36(35)54(61)72)48(66)59(2)47(33)65/h3-22,63-64H,1-2H3,(H,55,57)(H,56,58).
What are the key properties of 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 950.88 g/mol, XLogP of 6.51, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[5-[5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]-1H-benzimidazol-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 159168435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).