benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate

C78H60N10O18 — CID 139147801

IUPACbenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate
SMILESCn1c(-c2cncc(-c3[nH]c4ccccc4[n+]3C)c2)nc2ccccc21.Cn1c(-c2cncc(-c3[nH]c4ccccc4[n+]3C)c2)nc2ccccc21.O.O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/2C21H17N5.C16H10.2C10H6O8.2H2O/c2*1-25-18-9-5-3-7-16(18)23-20(25)14-11-15(13-22-12-14)21-24-17-8-4-6-10-19(17)26(21)2;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h2*3-13H,1-2H3;1-10H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1H2
InChIKeyRKLVLRGRIKBXRJ-UHFFFAOYSA-N
MW1425.39 g/mol
LogP8.44
Rot. Bonds12

About benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate

benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate (PubChem CID 139147801) has the molecular formula C78H60N10O18 and a molecular weight of 1425.39 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate.

Molecular Properties

Compound Namebenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate
PubChem CID139147801
Molecular FormulaC78H60N10O18
Molecular Weight1425.39 g/mol
Exact Mass1424.41
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate
SMILESCn1c(-c2cncc(-c3[nH]c4ccccc4[n+]3C)c2)nc2ccccc21.Cn1c(-c2cncc(-c3[nH]c4ccccc4[n+]3C)c2)nc2ccccc21.O.O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/2C21H17N5.C16H10.2C10H6O8.2H2O/c2*1-25-18-9-5-3-7-16(18)23-20(25)14-11-15(13-22-12-14)21-24-17-8-4-6-10-19(17)26(21)2;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h2*3-13H,1-2H3;1-10H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1H2
InChIKeyRKLVLRGRIKBXRJ-UHFFFAOYSA-N
XLogP8.44
TPSA467.82 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001425.39
LogP ≤ 58.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate with MolForge

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine;2-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-2-ylethyl)-7H-purin-6-amine;N-[2-[4-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine;N-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 157755552
2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
Bis[mu-2-(3-pyridyl)benzimidazole]bis[bis(3,5-dicarboxybenzoato)silver(I)]
CID 139073587
Bis{1-[(1H-benzimidazol-2-yl)methyl]-1H-imidazole-kappaN^3^}bis(3,5-dicarboxybenzoato-kappaO^1^)zinc octahydrate
CID 139082916
Bis{1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole-kappaN^3^}bis(3,5-dicarboxybenzoato-kappa^2^O^1^,O^1'^)nickel(II) octahydrate
CID 139085413
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate
CID 139144715
Benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)
CID 139147799
Benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate
CID 139147800
benzene-1,2,4,5-tetracarboxylic acid;4-(5-pyridin-1-ium-4-yl-2-pyridin-4-yl-1H-imidazol-4-yl)pyridine;iodide
CID 139159374
benzene-1,2,4,5-tetracarboxylate;tetrakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);bis(cobalt(2+))
CID 139195075
2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid
CID 139212872
N,N'-bis(1-isobutyl-1h-benzimidazole-2-yl)perylene-3,4,9,10-tetracarboxylic acid diimide
CID 155801999

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate?
The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate (CID 139147801) is benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate.
What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate?
The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate is Cn1c(-c2cncc(-c3[nH]c4ccccc4[n+]3C)c2)nc2ccccc21.Cn1c(-c2cncc(-c3[nH]c4ccccc4[n+]3C)c2)nc2ccccc21.O.O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate?
The InChIKey is RKLVLRGRIKBXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N5.C16H10.2C10H6O8.2H2O/c2*1-25-18-9-5-3-7-16(18)23-20(25)14-11-15(13-22-12-14)21-24-17-8-4-6-10-19(17)26(21)2;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h2*3-13H,1-2H3;1-10H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1H2.
What are the key properties of benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate?
benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate has a molecular weight of 1425.39 g/mol, XLogP of 8.44, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetracarboxylic acid;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(1-methyl-2-[5-(3-methyl-1H-benzimidazol-3-ium-2-yl)-3-pyridinyl]benzimidazole);pyrene;dihydrate is sourced from PubChem (CID 139147801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).