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

C32H30BBrN4O2 — CID 161340109

IUPAC5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESBrc1ccc2c(c1)ncn2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)ncn3-c2ccccc2)OC1(C)C
InChIInChI=1S/C19H21BN2O2.C13H9BrN2/c1-18(2)19(3,4)24-20(23-18)14-10-11-17-16(12-14)21-13-22(17)15-8-6-5-7-9-15;14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h5-13H,1-4H3;1-9H
InChIKeyVMNYUZAESGVHHT-UHFFFAOYSA-N
MW593.33 g/mol
LogP7.11
Rot. Bonds3

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

5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 161340109) has the molecular formula C32H30BBrN4O2 and a molecular weight of 593.33 g/mol. Its IUPAC name is 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID161340109
Molecular FormulaC32H30BBrN4O2
Molecular Weight593.33 g/mol
Exact Mass592.16
IUPAC Name5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESBrc1ccc2c(c1)ncn2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)ncn3-c2ccccc2)OC1(C)C
InChIInChI=1S/C19H21BN2O2.C13H9BrN2/c1-18(2)19(3,4)24-20(23-18)14-10-11-17-16(12-14)21-13-22(17)15-8-6-5-7-9-15;14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h5-13H,1-4H3;1-9H
InChIKeyVMNYUZAESGVHHT-UHFFFAOYSA-N
XLogP7.11
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.33
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 161340109) is 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Brc1ccc2c(c1)ncn2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)ncn3-c2ccccc2)OC1(C)C.
What is the InChIKey of 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is VMNYUZAESGVHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN2O2.C13H9BrN2/c1-18(2)19(3,4)24-20(23-18)14-10-11-17-16(12-14)21-13-22(17)15-8-6-5-7-9-15;14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h5-13H,1-4H3;1-9H.
What are the key properties of 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 593.33 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 161340109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).