2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H30N4O2 — CID 71752344

IUPAC2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILES[2H]c1c([2H])c(-c2ccccc2C(=O)O)c([2H])c([2H])c1Cn1c(CCC)nc2c(C)cc(-c3nc4ccccc4n3C([2H])([2H])[2H])cc21
InChIInChI=1S/C33H30N4O2/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/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/i3D3,14D,15D,16D,17D
InChIKeyRMMXLENWKUUMAY-ZENCXJLOSA-N
MW521.67 g/mol
LogP7.26
Rot. Bonds8

About 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71752344) has the molecular formula C33H30N4O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71752344
Molecular FormulaC33H30N4O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILES[2H]c1c([2H])c(-c2ccccc2C(=O)O)c([2H])c([2H])c1Cn1c(CCC)nc2c(C)cc(-c3nc4ccccc4n3C([2H])([2H])[2H])cc21
InChIInChI=1S/C33H30N4O2/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/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/i3D3,14D,15D,16D,17D
InChIKeyRMMXLENWKUUMAY-ZENCXJLOSA-N
XLogP7.26
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 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) is 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is [2H]c1c([2H])c(-c2ccccc2C(=O)O)c([2H])c([2H])c1Cn1c(CCC)nc2c(C)cc(-c3nc4ccccc4n3C([2H])([2H])[2H])cc21.
What is the InChIKey of 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RMMXLENWKUUMAY-ZENCXJLOSA-N. The full InChI is InChI=1S/C33H30N4O2/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/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/i3D3,14D,15D,16D,17D.
What are the key properties of 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 521.67 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetradeuterio-4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71752344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).