bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate

C67H83B3Cu3F12N21O5 — CID 139141810

IUPACbis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate
SMILESCC#N.CC#N.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+].[Cu+].[Cu+].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C24H21N7.5C3H7NO.2C2H3N.3BF4.3Cu/c2*1-2-8-17-16(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;5*1-4(2)3-5;2*1-2-3;3*2-1(3,4)5;;;/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);5*3H,1-2H3;2*1H3;;;;;;/q;;;;;;;;;3*-1;3*+1
InChIKeyMBAXKNDMUHQGDN-UHFFFAOYSA-N
MW1713.59 g/mol
LogP12.51
Rot. Bonds17

About bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate

bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate (PubChem CID 139141810) has the molecular formula C67H83B3Cu3F12N21O5 and a molecular weight of 1713.59 g/mol. Its IUPAC name is bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate
PubChem CID139141810
Molecular FormulaC67H83B3Cu3F12N21O5
Molecular Weight1713.59 g/mol
Exact Mass1711.49
IUPAC Namebis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate
SMILESCC#N.CC#N.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+].[Cu+].[Cu+].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C24H21N7.5C3H7NO.2C2H3N.3BF4.3Cu/c2*1-2-8-17-16(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;5*1-4(2)3-5;2*1-2-3;3*2-1(3,4)5;;;/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);5*3H,1-2H3;2*1H3;;;;;;/q;;;;;;;;;3*-1;3*+1
InChIKeyMBAXKNDMUHQGDN-UHFFFAOYSA-N
XLogP12.51
TPSA327.69 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001713.59
LogP ≤ 512.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

trisilver;bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate)
CID 139153801
Acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)
CID 139052208
bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride
CID 139055750
benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate
CID 139065588
zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate
CID 139065922
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II) dinitrate methanol solvate
CID 139068904
Bis[1,3-bis(benzimidazol-2-yl)propane-kappa^2^N,N']copper(II) dinitrate methanol solvate
CID 139072059
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II) dichloride trimethanol solvate
CID 139072153
Bis[bis(1H-benzimidazol-2-ylmethyl)amine]copper(II) dichloride methanol disolvate dihydrate
CID 139073996
N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 139077684
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)cyclohexane-1,2-trans-diamine]iron(II) bis(perchlorate) methanol solvate
CID 139081035
disilver;bis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);bis(N,N-dimethylformamide);diperchlorate
CID 139129860

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate?
The IUPAC name of bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate (CID 139141810) is bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate?
The canonical SMILES for bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate is CC#N.CC#N.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+].[Cu+].[Cu+].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate?
The InChIKey is MBAXKNDMUHQGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N7.5C3H7NO.2C2H3N.3BF4.3Cu/c2*1-2-8-17-16(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;5*1-4(2)3-5;2*1-2-3;3*2-1(3,4)5;;;/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);5*3H,1-2H3;2*1H3;;;;;;/q;;;;;;;;;3*-1;3*+1.
What are the key properties of bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate?
bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate has a molecular weight of 1713.59 g/mol, XLogP of 12.51, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(copper(1+));pentakis(N,N-dimethylformamide);tritetrafluoroborate is sourced from PubChem (CID 139141810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).