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

C70H52N10O8 — CID 118185111

IUPAC2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC=CC(=O)CCc1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(CCC(=O)C=C)nc7ccccc76)cc(-n6c(CCC(=O)C=C)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(CCC(=O)C=C)nc3ccccc32)c1
InChIInChI=1S/C70H52N10O8/c1-5-47(81)25-29-63-71-55-17-9-13-21-59(55)75(63)41-33-42(76-60-22-14-10-18-56(60)72-64(76)30-26-48(82)6-2)36-45(35-41)79-67(85)51-39-53-54(40-52(51)68(79)86)70(88)80(69(53)87)46-37-43(77-61-23-15-11-19-57(61)73-65(77)31-27-49(83)7-3)34-44(38-46)78-62-24-16-12-20-58(62)74-66(78)32-28-50(84)8-4/h5-24,33-40H,1-4,25-32H2
InChIKeyJRGSYAWOJTVWJK-UHFFFAOYSA-N
MW1161.25 g/mol
LogP10.00
Rot. Bonds22

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

2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118185111) has the molecular formula C70H52N10O8 and a molecular weight of 1161.25 g/mol. Its IUPAC name is 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118185111
Molecular FormulaC70H52N10O8
Molecular Weight1161.25 g/mol
Exact Mass1160.40
IUPAC Name2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESC=CC(=O)CCc1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(CCC(=O)C=C)nc7ccccc76)cc(-n6c(CCC(=O)C=C)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(CCC(=O)C=C)nc3ccccc32)c1
InChIInChI=1S/C70H52N10O8/c1-5-47(81)25-29-63-71-55-17-9-13-21-59(55)75(63)41-33-42(76-60-22-14-10-18-56(60)72-64(76)30-26-48(82)6-2)36-45(35-41)79-67(85)51-39-53-54(40-52(51)68(79)86)70(88)80(69(53)87)46-37-43(77-61-23-15-11-19-57(61)73-65(77)31-27-49(83)7-3)34-44(38-46)78-62-24-16-12-20-58(62)74-66(78)32-28-50(84)8-4/h5-24,33-40H,1-4,25-32H2
InChIKeyJRGSYAWOJTVWJK-UHFFFAOYSA-N
XLogP10.00
TPSA217.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.25
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118185111) is 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is C=CC(=O)CCc1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(CCC(=O)C=C)nc7ccccc76)cc(-n6c(CCC(=O)C=C)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(CCC(=O)C=C)nc3ccccc32)c1.
What is the InChIKey of 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is JRGSYAWOJTVWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52N10O8/c1-5-47(81)25-29-63-71-55-17-9-13-21-59(55)75(63)41-33-42(76-60-22-14-10-18-56(60)72-64(76)30-26-48(82)6-2)36-45(35-41)79-67(85)51-39-53-54(40-52(51)68(79)86)70(88)80(69(53)87)46-37-43(77-61-23-15-11-19-57(61)73-65(77)31-27-49(83)7-3)34-44(38-46)78-62-24-16-12-20-58(62)74-66(78)32-28-50(84)8-4/h5-24,33-40H,1-4,25-32H2.
What are the key properties of 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1161.25 g/mol, XLogP of 10.00, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3,5-bis[2-(3-oxopent-4-enyl)benzimidazol-1-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118185111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).