zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate

C32H30BF4N7O3Zn — CID 139055933

IUPACzinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate
SMILESCO.F[B-](F)(F)F.O=C([O-])c1ccccc1.[Zn+2].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C24H21N7.C7H6O2.CH4O.BF4.Zn/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;8-7(9)6-4-2-1-3-5-6;1-2;2-1(3,4)5;/h1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-5H,(H,8,9);2H,1H3;;/q;;;-1;+2/p-1
InChIKeyDZKOUAVEGMJHTC-UHFFFAOYSA-M
MW712.83 g/mol
LogP5.47
Rot. Bonds7

About zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate

zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate (PubChem CID 139055933) has the molecular formula C32H30BF4N7O3Zn and a molecular weight of 712.83 g/mol. Its IUPAC name is zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate.

Molecular Properties

Compound Namezinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate
PubChem CID139055933
Molecular FormulaC32H30BF4N7O3Zn
Molecular Weight712.83 g/mol
Exact Mass711.17
IUPAC Namezinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate
SMILESCO.F[B-](F)(F)F.O=C([O-])c1ccccc1.[Zn+2].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C24H21N7.C7H6O2.CH4O.BF4.Zn/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;8-7(9)6-4-2-1-3-5-6;1-2;2-1(3,4)5;/h1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-5H,(H,8,9);2H,1H3;;/q;;;-1;+2/p-1
InChIKeyDZKOUAVEGMJHTC-UHFFFAOYSA-M
XLogP5.47
TPSA149.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate?
The IUPAC name of zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate (CID 139055933) is zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate.
What is the SMILES notation for zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate?
The canonical SMILES for zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate is CO.F[B-](F)(F)F.O=C([O-])c1ccccc1.[Zn+2].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate?
The InChIKey is DZKOUAVEGMJHTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N7.C7H6O2.CH4O.BF4.Zn/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;8-7(9)6-4-2-1-3-5-6;1-2;2-1(3,4)5;/h1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-5H,(H,8,9);2H,1H3;;/q;;;-1;+2/p-1.
What are the key properties of zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate?
zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate has a molecular weight of 712.83 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate is sourced from PubChem (CID 139055933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).