1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C56H46BBr2IN4O2 — CID 158182211

IUPAC1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C25H25BN2O2.C25H17BrN2.C6H4BrI/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;26-21-16-14-19(15-17-21)18-10-12-20(13-11-18)25-27-23-8-4-5-9-24(23)28(25)22-6-2-1-3-7-22;7-5-1-3-6(8)4-2-5/h5-17H,1-4H3;1-17H;1-4H
InChIKeyFYSQTDBHVPYAJR-UHFFFAOYSA-N
MW1104.53 g/mol
LogP15.17
Rot. Bonds6

About 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 158182211) has the molecular formula C56H46BBr2IN4O2 and a molecular weight of 1104.53 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID158182211
Molecular FormulaC56H46BBr2IN4O2
Molecular Weight1104.53 g/mol
Exact Mass1102.11
IUPAC Name1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C25H25BN2O2.C25H17BrN2.C6H4BrI/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;26-21-16-14-19(15-17-21)18-10-12-20(13-11-18)25-27-23-8-4-5-9-24(23)28(25)22-6-2-1-3-7-22;7-5-1-3-6(8)4-2-5/h5-17H,1-4H3;1-17H;1-4H
InChIKeyFYSQTDBHVPYAJR-UHFFFAOYSA-N
XLogP15.17
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.53
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-[4-[3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 164758316
12-[4-[3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 164758354
12-[4-[3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 174004939
1-(4-Bromobenzyl)-2-(4-bromophenyl)-1H-benzimidazole
CID 139086636
(4-bromo-PhC(CN)(=NOH))2, 1,4-di[(2-methyl-1-benzimidazolyl)methyl]benzene
CID 139145634
1,4-[Bis(2-methylbenzimidazol-1-yl)methyl]benzene, (4-bromobenzacetoxime)2
CID 139145637
2-(4'-bromo-[1,1'-biphenyl]-4-yl)-1-phenyl-1H-benzo[d]imidazole
CID 58281901
1-Phenyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzimidazole
CID 58340444
1-Phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole
CID 58876205
2-[2,5-Dibromo-4-[1-(4-hexylphenyl)benzimidazol-2-yl]phenyl]-1-(4-hexylphenyl)benzimidazole
CID 58981534
2-[2',7'-Dibromo-7-(1-phenylbenzimidazol-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-phenylbenzimidazole
CID 68014586
2-[4-[4-(4,4-Dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 68301462

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 158182211) is 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is FYSQTDBHVPYAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2.C25H17BrN2.C6H4BrI/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;26-21-16-14-19(15-17-21)18-10-12-20(13-11-18)25-27-23-8-4-5-9-24(23)28(25)22-6-2-1-3-7-22;7-5-1-3-6(8)4-2-5/h5-17H,1-4H3;1-17H;1-4H.
What are the key properties of 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1104.53 g/mol, XLogP of 15.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;2-[4-(4-bromophenyl)phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 158182211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).