bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate

C46H40N10O8 — CID 139060997

IUPACbis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
SMILESO.O.O.O.O=C(O)c1ccc(C(=O)O)cc1.c1cc(-c2nc3ccccc3[nH]2)nc(-c2nc3ccccc3[nH]2)c1.c1cc(-c2nc3ccccc3[nH]2)nc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/2C19H13N5.C8H6O4.4H2O/c2*1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;9-7(10)5-1-2-6(4-3-5)8(11)12;;;;/h2*1-11H,(H,21,22)(H,23,24);1-4H,(H,9,10)(H,11,12);4*1H2
InChIKeyDMAROGOZMFAYKL-UHFFFAOYSA-N
MW860.89 g/mol
LogP6.12
Rot. Bonds6

About bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate

bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate (PubChem CID 139060997) has the molecular formula C46H40N10O8 and a molecular weight of 860.89 g/mol. Its IUPAC name is bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate.

Molecular Properties

Compound Namebis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
PubChem CID139060997
Molecular FormulaC46H40N10O8
Molecular Weight860.89 g/mol
Exact Mass860.30
IUPAC Namebis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
SMILESO.O.O.O.O=C(O)c1ccc(C(=O)O)cc1.c1cc(-c2nc3ccccc3[nH]2)nc(-c2nc3ccccc3[nH]2)c1.c1cc(-c2nc3ccccc3[nH]2)nc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/2C19H13N5.C8H6O4.4H2O/c2*1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;9-7(10)5-1-2-6(4-3-5)8(11)12;;;;/h2*1-11H,(H,21,22)(H,23,24);1-4H,(H,9,10)(H,11,12);4*1H2
InChIKeyDMAROGOZMFAYKL-UHFFFAOYSA-N
XLogP6.12
TPSA341.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.89
LogP ≤ 56.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

zinc;2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole;dichloride
CID 16721057
[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]methanone
CID 121299620
2-(1H-benzimidazol-2-yl)terephthalic acid
CID 6395633
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
methyl 6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate
CID 68519685
6-(1H-benzimidazol-2-yl)-N-methyl-N-phenylpyridine-2-carboxamide
CID 102164753
benzene-1,2-diamine;6-(1H-benzimidazol-2-yl)pyridin-2-amine
CID 159111206
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934
6-(1H-benzimidazol-2-yl)-N-propan-2-ylpyridine-2-carboxamide
CID 59406459
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264

Frequently Asked Questions

What is the IUPAC name of bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate?
The IUPAC name of bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate (CID 139060997) is bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate.
What is the SMILES notation for bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate?
The canonical SMILES for bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate is O.O.O.O.O=C(O)c1ccc(C(=O)O)cc1.c1cc(-c2nc3ccccc3[nH]2)nc(-c2nc3ccccc3[nH]2)c1.c1cc(-c2nc3ccccc3[nH]2)nc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate?
The InChIKey is DMAROGOZMFAYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H13N5.C8H6O4.4H2O/c2*1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19;9-7(10)5-1-2-6(4-3-5)8(11)12;;;;/h2*1-11H,(H,21,22)(H,23,24);1-4H,(H,9,10)(H,11,12);4*1H2.
What are the key properties of bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate?
bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate has a molecular weight of 860.89 g/mol, XLogP of 6.12, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate is sourced from PubChem (CID 139060997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).