2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C99H91BrN12O4 — CID 157481994

IUPAC2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C=O)cc1.O=Cc1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C33H30N4O2.C33H30N4O.C19H20N4.C14H11BrO/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-4-9-31-35-32-22(2)18-26(33-34-28-12-7-8-13-29(28)36(33)3)19-30(32)37(31)20-23-14-16-24(17-15-23)27-11-6-5-10-25(27)21-38;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-8,10-19,21H,4,9,20H2,1-3H3;5-6,8-11H,4,7H2,1-3H3,(H,20,22);1-8,10H,9H2
InChIKeyBWGODWLGAZXVGW-UHFFFAOYSA-N
MW1592.80 g/mol
LogP23.08
Rot. Bonds20

About 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 157481994) has the molecular formula C99H91BrN12O4 and a molecular weight of 1592.80 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID157481994
Molecular FormulaC99H91BrN12O4
Molecular Weight1592.80 g/mol
Exact Mass1590.65
IUPAC Name2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C=O)cc1.O=Cc1ccccc1-c1ccc(CBr)cc1
InChIInChI=1S/C33H30N4O2.C33H30N4O.C19H20N4.C14H11BrO/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-4-9-31-35-32-22(2)18-26(33-34-28-12-7-8-13-29(28)36(33)3)19-30(32)37(31)20-23-14-16-24(17-15-23)27-11-6-5-10-25(27)21-38;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-8,10-19,21H,4,9,20H2,1-3H3;5-6,8-11H,4,7H2,1-3H3,(H,20,22);1-8,10H,9H2
InChIKeyBWGODWLGAZXVGW-UHFFFAOYSA-N
XLogP23.08
TPSA189.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.80
LogP ≤ 523.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Telmisartan
CID 65999
4-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid
CID 59984617
4'-[(2-Ethyl-4-methyl-6-(1-methyl-5-fluoro-benzimidazol-2-yl)-benzimidazol-1-yl)-methyl]-biphenyl-2-carboxylic Acid
CID 9849492
2-[4-[[6-(1,5-Dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23356765
2-[2,3,5,6-Tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71752344
4-((2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl)methyl)-biphenyl-2-carboxylic acid
CID 69096090
4'-((7-Methyl-5-(1-methyl-1H-benzimidazol-2-yl)-2-propyl-1H-benzimidazol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 10029467
Telmisartan Hydrochloride
CID 11956638
4'-[(2-n-Propyl-4-methyl-6-(1-methyl-6-fluoro-benzimidazol-2-yl)-benzimidazol-1-yl)-methyl]-biphenyl-2-carboxylic acid
CID 15870916
2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 20604660
Telmisartan-d3
CID 45040461
4'-[(2-n-Propyl-4-methyl-6-(1-methyl-5-fluoro-benzimidazol-2-yl)-benzimidazol-1-yl)-methyl]-biphenyl-2-carboxylic acid
CID 54068955

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 157481994) is 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C=O)cc1.O=Cc1ccccc1-c1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BWGODWLGAZXVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2.C33H30N4O.C19H20N4.C14H11BrO/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;1-4-9-31-35-32-22(2)18-26(33-34-28-12-7-8-13-29(28)36(33)3)19-30(32)37(31)20-23-14-16-24(17-15-23)27-11-6-5-10-25(27)21-38;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-8,10-19,21H,4,9,20H2,1-3H3;5-6,8-11H,4,7H2,1-3H3,(H,20,22);1-8,10H,9H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 1592.80 g/mol, XLogP of 23.08, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]benzaldehyde;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 157481994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).