5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C71H78BBr2IN24O2 — CID 158030178

IUPAC5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-c2nn[nH]n2)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.CI.Cn1nnc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cn1nnc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n1
InChIInChI=1S/C23H23N9.C19H19BrN6.C18H17BrN6.C10H16BN3O2.CH3I/c1-23(2,3)32-19-10-9-14(15-12-25-22(24)26-13-15)11-18(19)27-21(32)17-8-6-5-7-16(17)20-28-30-31(4)29-20;1-19(2,3)26-16-10-9-12(20)11-15(16)21-18(26)14-8-6-5-7-13(14)17-22-24-25(4)23-17;1-18(2,3)25-15-9-8-11(19)10-14(15)20-17(25)13-7-5-4-6-12(13)16-21-23-24-22-16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-2/h5-13H,1-4H3,(H2,24,25,26);5-11H,1-4H3;4-10H,1-3H3,(H,21,22,23,24);5-6H,1-4H3,(H2,12,13,14);1H3
InChIKeyFHBXALWFXFEFLF-UHFFFAOYSA-N
MW1597.09 g/mol
LogP13.91
Rot. Bonds8

About 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 158030178) has the molecular formula C71H78BBr2IN24O2 and a molecular weight of 1597.09 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID158030178
Molecular FormulaC71H78BBr2IN24O2
Molecular Weight1597.09 g/mol
Exact Mass1594.42
IUPAC Name5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2ccccc2-c2nn[nH]n2)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.CI.Cn1nnc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cn1nnc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n1
InChIInChI=1S/C23H23N9.C19H19BrN6.C18H17BrN6.C10H16BN3O2.CH3I/c1-23(2,3)32-19-10-9-14(15-12-25-22(24)26-13-15)11-18(19)27-21(32)17-8-6-5-7-16(17)20-28-30-31(4)29-20;1-19(2,3)26-16-10-9-12(20)11-15(16)21-18(26)14-8-6-5-7-13(14)17-22-24-25(4)23-17;1-18(2,3)25-15-9-8-11(19)10-14(15)20-17(25)13-7-5-4-6-12(13)16-21-23-24-22-16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-2/h5-13H,1-4H3,(H2,24,25,26);5-11H,1-4H3;4-10H,1-3H3,(H,21,22,23,24);5-6H,1-4H3,(H2,12,13,14);1H3
InChIKeyFHBXALWFXFEFLF-UHFFFAOYSA-N
XLogP13.91
TPSA317.18 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001597.09
LogP ≤ 513.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole
CID 123627728
5-Bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;ethane
CID 144196515
9-(3-Bromophenyl)carbazole;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;hydride;molecular hydrogen;9-[3-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]phenyl]carbazole;9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 158207776
8-bromo-7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1-[4-(7,9-difluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)indol-1-yl]ethanone;methane;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
CID 158214437
4-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]isoquinoline;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-bromoisoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158363499
5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 158706261
CID 158787928
CID 158787928
acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 159015429
4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 159022042
5-Bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine
CID 159059180
4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole
CID 159983894
N-[6-[(6-bromobenzotriazol-1-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide;N-[6-[[6-(1-methylpyrazol-4-yl)benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160043019

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 158030178) is 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC(C)(C)n1c(-c2ccccc2-c2nn[nH]n2)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.CI.Cn1nnc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cn1nnc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n1.
What is the InChIKey of 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is FHBXALWFXFEFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9.C19H19BrN6.C18H17BrN6.C10H16BN3O2.CH3I/c1-23(2,3)32-19-10-9-14(15-12-25-22(24)26-13-15)11-18(19)27-21(32)17-8-6-5-7-16(17)20-28-30-31(4)29-20;1-19(2,3)26-16-10-9-12(20)11-15(16)21-18(26)14-8-6-5-7-13(14)17-22-24-25(4)23-17;1-18(2,3)25-15-9-8-11(19)10-14(15)20-17(25)13-7-5-4-6-12(13)16-21-23-24-22-16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-2/h5-13H,1-4H3,(H2,24,25,26);5-11H,1-4H3;4-10H,1-3H3,(H,21,22,23,24);5-6H,1-4H3,(H2,12,13,14);1H3.
What are the key properties of 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1597.09 g/mol, XLogP of 13.91, 8 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 158030178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).