1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole

C54H36N8 — CID 132558461

IUPAC1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole
SMILESc1ccc2c(c1)ncn2-c1ccc(C(=C(c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N8/c1-5-13-49-45(9-1)55-33-59(49)41-25-17-37(18-26-41)53(38-19-27-42(28-20-38)60-34-56-46-10-2-6-14-50(46)60)54(39-21-29-43(30-22-39)61-35-57-47-11-3-7-15-51(47)61)40-23-31-44(32-24-40)62-36-58-48-12-4-8-16-52(48)62/h1-36H
InChIKeyQPAPAFZVDMZWNG-UHFFFAOYSA-N
MW796.94 g/mol
LogP12.05
Rot. Bonds8

About 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole

1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole (PubChem CID 132558461) has the molecular formula C54H36N8 and a molecular weight of 796.94 g/mol. Its IUPAC name is 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole
PubChem CID132558461
Molecular FormulaC54H36N8
Molecular Weight796.94 g/mol
Exact Mass796.31
IUPAC Name1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole
SMILESc1ccc2c(c1)ncn2-c1ccc(C(=C(c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N8/c1-5-13-49-45(9-1)55-33-59(49)41-25-17-37(18-26-41)53(38-19-27-42(28-20-38)60-34-56-46-10-2-6-14-50(46)60)54(39-21-29-43(30-22-39)61-35-57-47-11-3-7-15-51(47)61)40-23-31-44(32-24-40)62-36-58-48-12-4-8-16-52(48)62/h1-36H
InChIKeyQPAPAFZVDMZWNG-UHFFFAOYSA-N
XLogP12.05
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole?
The IUPAC name of 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole (CID 132558461) is 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole.
What is the SMILES notation for 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole?
The canonical SMILES for 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole is c1ccc2c(c1)ncn2-c1ccc(C(=C(c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)cc1.
What is the InChIKey of 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole?
The InChIKey is QPAPAFZVDMZWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N8/c1-5-13-49-45(9-1)55-33-59(49)41-25-17-37(18-26-41)53(38-19-27-42(28-20-38)60-34-56-46-10-2-6-14-50(46)60)54(39-21-29-43(30-22-39)61-35-57-47-11-3-7-15-51(47)61)40-23-31-44(32-24-40)62-36-58-48-12-4-8-16-52(48)62/h1-36H.
What are the key properties of 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole?
1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole has a molecular weight of 796.94 g/mol, XLogP of 12.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,2,2-tris[4-(benzimidazol-1-yl)phenyl]ethenyl]phenyl]benzimidazole is sourced from PubChem (CID 132558461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).