tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide

C107H108BrI6N12O6- — CID 159739183

IUPACtert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.I.II.I[I-]I
InChIInChI=1S/C37H38N4O2.C33H30N4O2.C19H20N4.C18H19BrO2.I3.I2.HI/c1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5;1-4-9-30-35-31-21(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;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;1-3-2;1-2;/h8-11,13-22H,7,12,23H2,1-6H3;5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-6,8-11H,4,7H2,1-3H3,(H,20,22);4-11H,12H2,1-3H3;;;1H/q;;;;-1;;
InChIKeyWTPJZWJRPMGFLM-UHFFFAOYSA-N
MW2499.45 g/mol
LogP26.53
Rot. Bonds20

About tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide

tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide (PubChem CID 159739183) has the molecular formula C107H108BrI6N12O6- and a molecular weight of 2499.45 g/mol. Its IUPAC name is tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide
PubChem CID159739183
Molecular FormulaC107H108BrI6N12O6-
Molecular Weight2499.45 g/mol
Exact Mass2497.20
IUPAC Nametert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.I.II.I[I-]I
InChIInChI=1S/C37H38N4O2.C33H30N4O2.C19H20N4.C18H19BrO2.I3.I2.HI/c1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5;1-4-9-30-35-31-21(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;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;1-3-2;1-2;/h8-11,13-22H,7,12,23H2,1-6H3;5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-6,8-11H,4,7H2,1-3H3,(H,20,22);4-11H,12H2,1-3H3;;;1H/q;;;;-1;;
InChIKeyWTPJZWJRPMGFLM-UHFFFAOYSA-N
XLogP26.53
TPSA207.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002499.45
LogP ≤ 526.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide with MolForge

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Related Compounds

tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
(Z)-but-2-enedioic acid;bis(2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid)
CID 24824101
1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
CID 59256856
2-[4-[[4-iodo-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 121384002
tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 69115483
1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole
CID 162136464
2-[4-[[4-methyl-6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 58153861
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
CID 46782985
CID 50991152
CID 50991152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide?
The IUPAC name of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide (CID 159739183) is tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide is CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.I.II.I[I-]I.
What is the InChIKey of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide?
The InChIKey is WTPJZWJRPMGFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O2.C33H30N4O2.C19H20N4.C18H19BrO2.I3.I2.HI/c1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5;1-4-9-30-35-31-21(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;1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14;1-3-2;1-2;/h8-11,13-22H,7,12,23H2,1-6H3;5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);5-6,8-11H,4,7H2,1-3H3,(H,20,22);4-11H,12H2,1-3H3;;;1H/q;;;;-1;;.
What are the key properties of tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide?
tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide has a molecular weight of 2499.45 g/mol, XLogP of 26.53, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;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]benzoic acid;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 159739183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).