4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole

C50H30Br2N6 — CID 145283669

IUPAC4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
SMILESBrc1ccc(-c2ccc(-c3cccc(-n4c5ccccc5n5c6c(Br)cccc6nc45)c3)cc2)c2c1nc1n(-c3cccc(-c4ccccc4)c3)c3ccccc3n21
InChIInChI=1S/C50H30Br2N6/c51-39-28-27-38(47-46(39)54-50-56(42-19-4-6-21-44(42)57(47)50)37-16-8-13-34(29-37)31-11-2-1-3-12-31)33-25-23-32(24-26-33)35-14-9-15-36(30-35)55-43-20-5-7-22-45(43)58-48-40(52)17-10-18-41(48)53-49(55)58/h1-30H
InChIKeyANUXWFSNKLEYFR-UHFFFAOYSA-N
MW874.64 g/mol
LogP13.70
Rot. Bonds5

About 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole

4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 145283669) has the molecular formula C50H30Br2N6 and a molecular weight of 874.64 g/mol. Its IUPAC name is 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
PubChem CID145283669
Molecular FormulaC50H30Br2N6
Molecular Weight874.64 g/mol
Exact Mass872.09
IUPAC Name4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
SMILESBrc1ccc(-c2ccc(-c3cccc(-n4c5ccccc5n5c6c(Br)cccc6nc45)c3)cc2)c2c1nc1n(-c3cccc(-c4ccccc4)c3)c3ccccc3n21
InChIInChI=1S/C50H30Br2N6/c51-39-28-27-38(47-46(39)54-50-56(42-19-4-6-21-44(42)57(47)50)37-16-8-13-34(29-37)31-11-2-1-3-12-31)33-25-23-32(24-26-33)35-14-9-15-36(30-35)55-43-20-5-7-22-45(43)58-48-40(52)17-10-18-41(48)53-49(55)58/h1-30H
InChIKeyANUXWFSNKLEYFR-UHFFFAOYSA-N
XLogP13.70
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.64
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole (CID 145283669) is 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole is Brc1ccc(-c2ccc(-c3cccc(-n4c5ccccc5n5c6c(Br)cccc6nc45)c3)cc2)c2c1nc1n(-c3cccc(-c4ccccc4)c3)c3ccccc3n21.
What is the InChIKey of 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?
The InChIKey is ANUXWFSNKLEYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30Br2N6/c51-39-28-27-38(47-46(39)54-50-56(42-19-4-6-21-44(42)57(47)50)37-16-8-13-34(29-37)31-11-2-1-3-12-31)33-25-23-32(24-26-33)35-14-9-15-36(30-35)55-43-20-5-7-22-45(43)58-48-40(52)17-10-18-41(48)53-49(55)58/h1-30H.
What are the key properties of 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole?
4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 874.64 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-[3-(1-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]phenyl]-6-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 145283669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).