1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate

C48H60B2F8Fe2N12O3 — CID 139140763

IUPAC1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate
SMILESCCn1c(CN(Cc2nc3ccccc3n2CC)CC([O-])CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.CN(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].[H]/N=C(\C)[O-]
InChIInChI=1S/C43H49N10O.C3H7NO.C2H5NO.2BF4.2Fe/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4;1-4(2)3-5;1-2(3)4;2*2-1(3,4)5;;/h9-24,31H,5-8,25-30H2,1-4H3;3H,1-2H3;1H3,(H2,3,4);;;;/q-1;;;2*-1;2*+2/p-1
InChIKeyVCAPCHXUNOZNLR-UHFFFAOYSA-M
MW1138.39 g/mol
LogP8.24
Rot. Bonds17

About 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate

1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate (PubChem CID 139140763) has the molecular formula C48H60B2F8Fe2N12O3 and a molecular weight of 1138.39 g/mol. Its IUPAC name is 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate.

Molecular Properties

Compound Name1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate
PubChem CID139140763
Molecular FormulaC48H60B2F8Fe2N12O3
Molecular Weight1138.39 g/mol
Exact Mass1138.37
IUPAC Name1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate
SMILESCCn1c(CN(Cc2nc3ccccc3n2CC)CC([O-])CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.CN(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].[H]/N=C(\C)[O-]
InChIInChI=1S/C43H49N10O.C3H7NO.C2H5NO.2BF4.2Fe/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4;1-4(2)3-5;1-2(3)4;2*2-1(3,4)5;;/h9-24,31H,5-8,25-30H2,1-4H3;3H,1-2H3;1H3,(H2,3,4);;;;/q-1;;;2*-1;2*+2/p-1
InChIKeyVCAPCHXUNOZNLR-UHFFFAOYSA-M
XLogP8.24
TPSA168.04 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.39
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[Fe2(N-EtHPTB)(O2AsMe2)](BPh4)(OTf)(CH3CN)
CID 139127010
2-Propanol, 1,3-bis[bis[(1-ethyl-1H-benzimidazol-2-yl)methyl]amino]-
CID 5250855
[1,3-Bis(bis{[1-(2-propen-1-yl)-1h-benzimidazol-2-yl]methyl}amino)-2-propanol]
CID 57540470
N,N,N',N'-tetrakis-[(1-methyl-2-benzimidazolyl)methyl]-2-hydroxy-1,3-diamino-propane
CID 57572885
Acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)
CID 162291988
1,3-Bis[bis(1-propylbenzimidazol-2-yl)amino]propan-2-ol
CID 90842825
(+/-)-1-(1-Allyl-1H-benzimidazol-2-yl)ethanol
CID 139084947
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
CID 168335163
CID 168335163
CID 168335164
CID 168335164
CID 168336320
CID 168336320
Acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;diphenylphosphinate;iron(2+);iron(3+);bis(tetraphenylboranuide)
CID 168336802

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate?
The IUPAC name of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate (CID 139140763) is 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate.
What is the SMILES notation for 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate?
The canonical SMILES for 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate is CCn1c(CN(Cc2nc3ccccc3n2CC)CC([O-])CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.CN(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].[H]/N=C(\C)[O-].
What is the InChIKey of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate?
The InChIKey is VCAPCHXUNOZNLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H49N10O.C3H7NO.C2H5NO.2BF4.2Fe/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4;1-4(2)3-5;1-2(3)4;2*2-1(3,4)5;;/h9-24,31H,5-8,25-30H2,1-4H3;3H,1-2H3;1H3,(H2,3,4);;;;/q-1;;;2*-1;2*+2/p-1.
What are the key properties of 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate?
1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate has a molecular weight of 1138.39 g/mol, XLogP of 8.24, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate is sourced from PubChem (CID 139140763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).