2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C57H42N10O8 — CID 118185110

IUPAC2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOCc1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)O)nc7ccccc76)cc(-n6c(C(C)O)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(CO)nc3ccccc32)c1
InChIInChI=1S/C57H42N10O8/c1-30(69)52-60-44-14-6-10-18-48(44)64(52)34-23-35(65-49-19-11-7-15-45(49)61-53(65)31(2)70)25-37(24-34)67-56(73)40-26-38-39(27-41(40)57(67)74)55(72)66(54(38)71)36-21-32(62-46-16-8-4-12-42(46)58-50(62)28-68)20-33(22-36)63-47-17-9-5-13-43(47)59-51(63)29-75-3/h4-27,30-31,68-70H,28-29H2,1-3H3
InChIKeySBMNOQSHRPTCDT-UHFFFAOYSA-N
MW995.02 g/mol
LogP6.99
Rot. Bonds11

About 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118185110) has the molecular formula C57H42N10O8 and a molecular weight of 995.02 g/mol. Its IUPAC name is 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118185110
Molecular FormulaC57H42N10O8
Molecular Weight995.02 g/mol
Exact Mass994.32
IUPAC Name2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOCc1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)O)nc7ccccc76)cc(-n6c(C(C)O)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(CO)nc3ccccc32)c1
InChIInChI=1S/C57H42N10O8/c1-30(69)52-60-44-14-6-10-18-48(44)64(52)34-23-35(65-49-19-11-7-15-45(49)61-53(65)31(2)70)25-37(24-34)67-56(73)40-26-38-39(27-41(40)57(67)74)55(72)66(54(38)71)36-21-32(62-46-16-8-4-12-42(46)58-50(62)28-68)20-33(22-36)63-47-17-9-5-13-43(47)59-51(63)29-75-3/h4-27,30-31,68-70H,28-29H2,1-3H3
InChIKeySBMNOQSHRPTCDT-UHFFFAOYSA-N
XLogP6.99
TPSA219.34 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.02
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118185110) is 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is COCc1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)O)nc7ccccc76)cc(-n6c(C(C)O)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(CO)nc3ccccc32)c1.
What is the InChIKey of 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is SBMNOQSHRPTCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N10O8/c1-30(69)52-60-44-14-6-10-18-48(44)64(52)34-23-35(65-49-19-11-7-15-45(49)61-53(65)31(2)70)25-37(24-34)67-56(73)40-26-38-39(27-41(40)57(67)74)55(72)66(54(38)71)36-21-32(62-46-16-8-4-12-42(46)58-50(62)28-68)20-33(22-36)63-47-17-9-5-13-43(47)59-51(63)29-75-3/h4-27,30-31,68-70H,28-29H2,1-3H3.
What are the key properties of 2-[3,5-bis[2-(1-hydroxyethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 995.02 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 18 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-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118185110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).