acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane

C121H108N18O25 — CID 159458160

IUPACacetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane
SMILESCC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/3C15H10N2O.4C14H9N3O.9C2H4O2.C2H6/c3*18-14-9-10-5-1-2-6-11(10)15-16-12-7-3-4-8-13(12)17(14)15;4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;9*1-2(3)4;1-2/h3*1-8H,9H2;4*1-8H,(H,16,18);9*1H3,(H,3,4);1-2H3
InChIKeyWRNFSYGMIHFEEF-UHFFFAOYSA-N
MW2214.30 g/mol
LogP19.86
Rot. Bonds

About acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane

acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane (PubChem CID 159458160) has the molecular formula C121H108N18O25 and a molecular weight of 2214.30 g/mol. Its IUPAC name is acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane.

Molecular Properties

Compound Nameacetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane
PubChem CID159458160
Molecular FormulaC121H108N18O25
Molecular Weight2214.30 g/mol
Exact Mass2212.77
IUPAC Nameacetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane
SMILESCC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/3C15H10N2O.4C14H9N3O.9C2H4O2.C2H6/c3*18-14-9-10-5-1-2-6-11(10)15-16-12-7-3-4-8-13(12)17(14)15;4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;9*1-2(3)4;1-2/h3*1-8H,9H2;4*1-8H,(H,16,18);9*1H3,(H,3,4);1-2H3
InChIKeyWRNFSYGMIHFEEF-UHFFFAOYSA-N
XLogP19.86
TPSA641.01 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002214.30
LogP ≤ 519.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane?
The IUPAC name of acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane (CID 159458160) is acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane.
What is the SMILES notation for acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane?
The canonical SMILES for acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane is CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=C1Cc2ccccc2-c2nc3ccccc3n21.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.
What is the InChIKey of acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane?
The InChIKey is WRNFSYGMIHFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H10N2O.4C14H9N3O.9C2H4O2.C2H6/c3*18-14-9-10-5-1-2-6-11(10)15-16-12-7-3-4-8-13(12)17(14)15;4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;9*1-2(3)4;1-2/h3*1-8H,9H2;4*1-8H,(H,16,18);9*1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane?
acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane has a molecular weight of 2214.30 g/mol, XLogP of 19.86, 0 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane is sourced from PubChem (CID 159458160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).