2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C75H61N9O8 — CID 118185112

IUPAC2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC=CC(=O)CC(C)c1cc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)CC(=O)C=C)nc7ccccc76)cc(-n6c(C(C)CC(=O)C=C)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(C)CC(=O)C=C)nc3ccccc32)c1
InChIInChI=1S/C75H61N9O8/c1-9-53(85)29-42(5)68-33-46-21-13-17-25-64(46)79(68)47-34-48(80-65-26-18-14-22-61(65)76-69(80)43(6)30-54(86)10-2)37-51(35-47)83-72(89)57-40-59-60(41-58(57)73(83)90)75(92)84(74(59)91)52-38-49(81-66-27-19-15-23-62(66)77-70(81)44(7)31-55(87)11-3)36-50(39-52)82-67-28-20-16-24-63(67)78-71(82)45(8)32-56(88)12-4/h9-28,33-45H,1-4,29-32H2,5-8H3
InChIKeyLPMFCYQUHZVVDK-UHFFFAOYSA-N
MW1216.37 g/mol
LogP12.85
Rot. Bonds22

About 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118185112) has the molecular formula C75H61N9O8 and a molecular weight of 1216.37 g/mol. Its IUPAC name is 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118185112
Molecular FormulaC75H61N9O8
Molecular Weight1216.37 g/mol
Exact Mass1215.46
IUPAC Name2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC=CC(=O)CC(C)c1cc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)CC(=O)C=C)nc7ccccc76)cc(-n6c(C(C)CC(=O)C=C)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(C)CC(=O)C=C)nc3ccccc32)c1
InChIInChI=1S/C75H61N9O8/c1-9-53(85)29-42(5)68-33-46-21-13-17-25-64(46)79(68)47-34-48(80-65-26-18-14-22-61(65)76-69(80)43(6)30-54(86)10-2)37-51(35-47)83-72(89)57-40-59-60(41-58(57)73(83)90)75(92)84(74(59)91)52-38-49(81-66-27-19-15-23-62(66)77-70(81)44(7)31-55(87)11-3)36-50(39-52)82-67-28-20-16-24-63(67)78-71(82)45(8)32-56(88)12-4/h9-28,33-45H,1-4,29-32H2,5-8H3
InChIKeyLPMFCYQUHZVVDK-UHFFFAOYSA-N
XLogP12.85
TPSA204.81 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.37
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118185112) is 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is C=CC(=O)CC(C)c1cc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)CC(=O)C=C)nc7ccccc76)cc(-n6c(C(C)CC(=O)C=C)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(C)CC(=O)C=C)nc3ccccc32)c1.
What is the InChIKey of 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is LPMFCYQUHZVVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H61N9O8/c1-9-53(85)29-42(5)68-33-46-21-13-17-25-64(46)79(68)47-34-48(80-65-26-18-14-22-61(65)76-69(80)43(6)30-54(86)10-2)37-51(35-47)83-72(89)57-40-59-60(41-58(57)73(83)90)75(92)84(74(59)91)52-38-49(81-66-27-19-15-23-62(66)77-70(81)44(7)31-55(87)11-3)36-50(39-52)82-67-28-20-16-24-63(67)78-71(82)45(8)32-56(88)12-4/h9-28,33-45H,1-4,29-32H2,5-8H3.
What are the key properties of 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1216.37 g/mol, XLogP of 12.85, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]phenyl]-6-[3-[2-(4-oxohex-5-en-2-yl)benzimidazol-1-yl]-5-[2-(4-oxohex-5-en-2-yl)indol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118185112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).