acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate

C155H158N28O51S9 — CID 159383408

IUPACacetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1
InChIInChI=1S/5C14H10N4.4C14H8N2O2.4C3H6O2.4C2H4O2.9CH4O3S/c5*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;4*1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;4*1-3(4)5-2;4*1-2(3)4;9*1-5(2,3)4/h5*1-8H,(H,15,16)(H,17,18);4*1-8H;4*1-2H3;4*1H3,(H,3,4);9*1H3,(H,2,3,4)
InChIKeyNPPRIPAQAZUOBI-UHFFFAOYSA-N
MW3517.72 g/mol
LogP26.69
Rot. Bonds9

About acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate

acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate (PubChem CID 159383408) has the molecular formula C155H158N28O51S9 and a molecular weight of 3517.72 g/mol. Its IUPAC name is acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate.

Molecular Properties

Compound Nameacetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate
PubChem CID159383408
Molecular FormulaC155H158N28O51S9
Molecular Weight3517.72 g/mol
Exact Mass3514.81
IUPAC Nameacetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1
InChIInChI=1S/5C14H10N4.4C14H8N2O2.4C3H6O2.4C2H4O2.9CH4O3S/c5*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;4*1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;4*1-3(4)5-2;4*1-2(3)4;9*1-5(2,3)4/h5*1-8H,(H,15,16)(H,17,18);4*1-8H;4*1-2H3;4*1H3,(H,3,4);9*1H3,(H,2,3,4)
InChIKeyNPPRIPAQAZUOBI-UHFFFAOYSA-N
XLogP26.69
TPSA1238.77 Ų
H-Bond Donors23
H-Bond Acceptors56
Rotatable Bonds9
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003517.72
LogP ≤ 526.69
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-(4-fluorophenyl)-1,3-benzoxazole;methane
CID 175273673
[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]methanone
CID 121298742
2-(1H-benzimidazol-2-yl)-5-chloro-1,3-benzoxazole
CID 135692693
2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 122447497
5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 122447587
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
methyl 6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate
CID 68519685
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
N-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]sulfonylphenyl]acetamide
CID 24832136
2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole
CID 157060243
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate?
The IUPAC name of acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate (CID 159383408) is acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate.
What is the SMILES notation for acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate?
The canonical SMILES for acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.c1ccc2oc(-c3nc4ccccc4o3)nc2c1.
What is the InChIKey of acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate?
The InChIKey is NPPRIPAQAZUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C14H10N4.4C14H8N2O2.4C3H6O2.4C2H4O2.9CH4O3S/c5*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;4*1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;4*1-3(4)5-2;4*1-2(3)4;9*1-5(2,3)4/h5*1-8H,(H,15,16)(H,17,18);4*1-8H;4*1-2H3;4*1H3,(H,3,4);9*1H3,(H,2,3,4).
What are the key properties of acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate?
acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate has a molecular weight of 3517.72 g/mol, XLogP of 26.69, 9 rotatable bonds, 23 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);tetrakis(2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole);methanesulfonic acid;methyl acetate is sourced from PubChem (CID 159383408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).