2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C80H56N10O6 — CID 118185107

IUPAC2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(c1ccccc1)c1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)c7ccccc7)nc7ccccc76)cc(-n6c(C(O)c7ccccc7)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(O)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C80H56N10O6/c1-47(49-23-7-3-8-24-49)73-81-63-31-15-19-35-67(63)85(73)53-39-55(87-69-37-21-17-33-65(69)83-75(87)71(91)51-27-11-5-12-28-51)43-57(41-53)89-77(93)59-45-61-62(46-60(59)78(89)94)80(96)90(79(61)95)58-42-54(86-68-36-20-16-32-64(68)82-74(86)48(2)50-25-9-4-10-26-50)40-56(44-58)88-70-38-22-18-34-66(70)84-76(88)72(92)52-29-13-6-14-30-52/h3-48,71-72,91-92H,1-2H3
InChIKeyXCRUWPYDMABANW-UHFFFAOYSA-N
MW1253.39 g/mol
LogP13.71
Rot. Bonds14

About 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118185107) has the molecular formula C80H56N10O6 and a molecular weight of 1253.39 g/mol. Its IUPAC name is 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118185107
Molecular FormulaC80H56N10O6
Molecular Weight1253.39 g/mol
Exact Mass1252.44
IUPAC Name2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(c1ccccc1)c1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)c7ccccc7)nc7ccccc76)cc(-n6c(C(O)c7ccccc7)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(O)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C80H56N10O6/c1-47(49-23-7-3-8-24-49)73-81-63-31-15-19-35-67(63)85(73)53-39-55(87-69-37-21-17-33-65(69)83-75(87)71(91)51-27-11-5-12-28-51)43-57(41-53)89-77(93)59-45-61-62(46-60(59)78(89)94)80(96)90(79(61)95)58-42-54(86-68-36-20-16-32-64(68)82-74(86)48(2)50-25-9-4-10-26-50)40-56(44-58)88-70-38-22-18-34-66(70)84-76(88)72(92)52-29-13-6-14-30-52/h3-48,71-72,91-92H,1-2H3
InChIKeyXCRUWPYDMABANW-UHFFFAOYSA-N
XLogP13.71
TPSA189.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.39
LogP ≤ 513.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118185107) is 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC(c1ccccc1)c1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)c7ccccc7)nc7ccccc76)cc(-n6c(C(O)c7ccccc7)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(O)c3ccccc3)nc3ccccc32)c1.
What is the InChIKey of 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is XCRUWPYDMABANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N10O6/c1-47(49-23-7-3-8-24-49)73-81-63-31-15-19-35-67(63)85(73)53-39-55(87-69-37-21-17-33-65(69)83-75(87)71(91)51-27-11-5-12-28-51)43-57(41-53)89-77(93)59-45-61-62(46-60(59)78(89)94)80(96)90(79(61)95)58-42-54(86-68-36-20-16-32-64(68)82-74(86)48(2)50-25-9-4-10-26-50)40-56(44-58)88-70-38-22-18-34-66(70)84-76(88)72(92)52-29-13-6-14-30-52/h3-48,71-72,91-92H,1-2H3.
What are the key properties of 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1253.39 g/mol, XLogP of 13.71, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-[2-[hydroxy(phenyl)methyl]benzimidazol-1-yl]-5-[2-(1-phenylethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118185107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).