3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine

C38H26Br3FN6 — CID 157473881

IUPAC3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine
SMILESBrc1ccc2c(c1)nc1n(-c3ccccc3)c3ccccc3n21.Fc1cc(Br)ccc1Br.Nc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C19H12BrN3.C13H11N3.C6H3Br2F/c20-13-10-11-16-15(12-13)21-19-22(14-6-2-1-3-7-14)17-8-4-5-9-18(17)23(16)19;14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10;7-4-1-2-5(8)6(9)3-4/h1-12H;1-9H,(H2,14,15);1-3H
InChIKeyBVIWAMPDFGOUGK-UHFFFAOYSA-N
MW825.38 g/mol
LogP11.15
Rot. Bonds2

About 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine

3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine (PubChem CID 157473881) has the molecular formula C38H26Br3FN6 and a molecular weight of 825.38 g/mol. Its IUPAC name is 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine.

Molecular Properties

Compound Name3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine
PubChem CID157473881
Molecular FormulaC38H26Br3FN6
Molecular Weight825.38 g/mol
Exact Mass821.98
IUPAC Name3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine
SMILESBrc1ccc2c(c1)nc1n(-c3ccccc3)c3ccccc3n21.Fc1cc(Br)ccc1Br.Nc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C19H12BrN3.C13H11N3.C6H3Br2F/c20-13-10-11-16-15(12-13)21-19-22(14-6-2-1-3-7-14)17-8-4-5-9-18(17)23(16)19;14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10;7-4-1-2-5(8)6(9)3-4/h1-12H;1-9H,(H2,14,15);1-3H
InChIKeyBVIWAMPDFGOUGK-UHFFFAOYSA-N
XLogP11.15
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.38
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(4-bromophenyl)benzimidazol-2-amine
CID 43661850
2-(2-fluoro-6-phenylbenzimidazolo[1,2-a]benzimidazol-3-yl)aniline
CID 129200395
5-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 135379189
5-bromo-1-(2,6-difluorophenyl)benzimidazol-2-amine
CID 43661750
2-bromo-5-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 126759349
5-bromo-1-(5-bromo-2,4-difluorophenyl)benzimidazol-2-amine
CID 102854236
5-(2-phenylbenzotriazol-5-yl)benzimidazolo[1,2-a]benzimidazole
CID 118429566
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
5-bromo-1-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 43661954
4-carbazol-9-yl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546209
5-bromo-1-(5-bromo-4-fluoro-2-methylphenyl)benzimidazol-2-amine
CID 107593051
1-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 140911181

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine?
The IUPAC name of 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine (CID 157473881) is 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine.
What is the SMILES notation for 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine?
The canonical SMILES for 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine is Brc1ccc2c(c1)nc1n(-c3ccccc3)c3ccccc3n21.Fc1cc(Br)ccc1Br.Nc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine?
The InChIKey is BVIWAMPDFGOUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3.C13H11N3.C6H3Br2F/c20-13-10-11-16-15(12-13)21-19-22(14-6-2-1-3-7-14)17-8-4-5-9-18(17)23(16)19;14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10;7-4-1-2-5(8)6(9)3-4/h1-12H;1-9H,(H2,14,15);1-3H.
What are the key properties of 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine?
3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine has a molecular weight of 825.38 g/mol, XLogP of 11.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;1,4-dibromo-2-fluorobenzene;1-phenylbenzimidazol-2-amine is sourced from PubChem (CID 157473881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).