2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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

C69H50N10O7 — CID 118185109

IUPAC2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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(O)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(C)O)nc3ccccc32)c1
InChIInChI=1S/C69H50N10O7/c1-38(41-18-6-4-7-19-41)62-70-53-22-10-14-26-57(53)74(62)43-30-46(77-60-29-17-13-25-56(60)73-65(77)61(82)42-20-8-5-9-21-42)35-47(32-43)78-66(83)49-36-51-52(37-50(49)67(78)84)69(86)79(68(51)85)48-33-44(75-58-27-15-11-23-54(58)71-63(75)39(2)80)31-45(34-48)76-59-28-16-12-24-55(59)72-64(76)40(3)81/h4-40,61,80-82H,1-3H3
InChIKeyIPLKRLNTGCVLMU-UHFFFAOYSA-N
MW1131.22 g/mol
LogP10.59
Rot. Bonds12

About 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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 118185109) has the molecular formula C69H50N10O7 and a molecular weight of 1131.22 g/mol. Its IUPAC name is 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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 CID118185109
Molecular FormulaC69H50N10O7
Molecular Weight1131.22 g/mol
Exact Mass1130.39
IUPAC Name2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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(O)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(C)O)nc3ccccc32)c1
InChIInChI=1S/C69H50N10O7/c1-38(41-18-6-4-7-19-41)62-70-53-22-10-14-26-57(53)74(62)43-30-46(77-60-29-17-13-25-56(60)73-65(77)61(82)42-20-8-5-9-21-42)35-47(32-43)78-66(83)49-36-51-52(37-50(49)67(78)84)69(86)79(68(51)85)48-33-44(75-58-27-15-11-23-54(58)71-63(75)39(2)80)31-45(34-48)76-59-28-16-12-24-55(59)72-64(76)40(3)81/h4-40,61,80-82H,1-3H3
InChIKeyIPLKRLNTGCVLMU-UHFFFAOYSA-N
XLogP10.59
TPSA210.11 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.22
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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 118185109) is 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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(O)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(C)O)nc3ccccc32)c1.
What is the InChIKey of 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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 IPLKRLNTGCVLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N10O7/c1-38(41-18-6-4-7-19-41)62-70-53-22-10-14-26-57(53)74(62)43-30-46(77-60-29-17-13-25-56(60)73-65(77)61(82)42-20-8-5-9-21-42)35-47(32-43)78-66(83)49-36-51-52(37-50(49)67(78)84)69(86)79(68(51)85)48-33-44(75-58-27-15-11-23-54(58)71-63(75)39(2)80)31-45(34-48)76-59-28-16-12-24-55(59)72-64(76)40(3)81/h4-40,61,80-82H,1-3H3.
What are the key properties of 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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 1131.22 g/mol, XLogP of 10.59, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[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 118185109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).