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

C67H46N10O7 — CID 118185108

IUPAC6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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(CO)nc7ccccc76)cc(-n6c(CO)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(O)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C67H46N10O7/c1-38(39-16-4-2-5-17-39)62-70-53-22-10-14-26-57(53)74(62)43-31-44(75-58-27-15-11-23-54(58)71-63(75)61(80)40-18-6-3-7-19-40)33-46(32-43)77-66(83)49-34-47-48(35-50(49)67(77)84)65(82)76(64(47)81)45-29-41(72-55-24-12-8-20-51(55)68-59(72)36-78)28-42(30-45)73-56-25-13-9-21-52(56)69-60(73)37-79/h2-35,38,61,78-80H,36-37H2,1H3
InChIKeyRWJNIXOAGLBHOR-UHFFFAOYSA-N
MW1103.17 g/mol
LogP9.46
Rot. Bonds12

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

6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 118185108) has the molecular formula C67H46N10O7 and a molecular weight of 1103.17 g/mol. Its IUPAC name is 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 Name6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 CID118185108
Molecular FormulaC67H46N10O7
Molecular Weight1103.17 g/mol
Exact Mass1102.36
IUPAC Name6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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(CO)nc7ccccc76)cc(-n6c(CO)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(O)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C67H46N10O7/c1-38(39-16-4-2-5-17-39)62-70-53-22-10-14-26-57(53)74(62)43-31-44(75-58-27-15-11-23-54(58)71-63(75)61(80)40-18-6-3-7-19-40)33-46(32-43)77-66(83)49-34-47-48(35-50(49)67(77)84)65(82)76(64(47)81)45-29-41(72-55-24-12-8-20-51(55)68-59(72)36-78)28-42(30-45)73-56-25-13-9-21-52(56)69-60(73)37-79/h2-35,38,61,78-80H,36-37H2,1H3
InChIKeyRWJNIXOAGLBHOR-UHFFFAOYSA-N
XLogP9.46
TPSA210.11 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.17
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 118185108) is 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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(CO)nc7ccccc76)cc(-n6c(CO)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(O)c3ccccc3)nc3ccccc32)c1.
What is the InChIKey of 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 RWJNIXOAGLBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N10O7/c1-38(39-16-4-2-5-17-39)62-70-53-22-10-14-26-57(53)74(62)43-31-44(75-58-27-15-11-23-54(58)71-63(75)61(80)40-18-6-3-7-19-40)33-46(32-43)77-66(83)49-34-47-48(35-50(49)67(77)84)65(82)76(64(47)81)45-29-41(72-55-24-12-8-20-51(55)68-59(72)36-78)28-42(30-45)73-56-25-13-9-21-52(56)69-60(73)37-79/h2-35,38,61,78-80H,36-37H2,1H3.
What are the key properties of 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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?
6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 1103.17 g/mol, XLogP of 9.46, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis[2-(hydroxymethyl)benzimidazol-1-yl]phenyl]-2-[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 118185108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).