acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate

C72H78AsBF3Fe2N11O6S — CID 139127010

IUPACacetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate
SMILESCC#N.CCn1c(CN(Cc2nc3ccccc3n2CC)CC([O-])CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.C[As](C)(=O)[O-].O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H49N10O.C24H20B.C2H7AsO2.C2H3N.CHF3O3S.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;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3(2,4)5;1-2-3;2-1(3,4)8(5,6)7;;/h9-24,31H,5-8,25-30H2,1-4H3;1-20H;1-2H3,(H,4,5);1H3;(H,5,6,7);;/q2*-1;;;;2*+2/p-2
InChIKeyCIGAZJKLPGDGLF-UHFFFAOYSA-L
MW1479.97 g/mol
LogP9.72
Rot. Bonds20

About acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate

acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate (PubChem CID 139127010) has the molecular formula C72H78AsBF3Fe2N11O6S and a molecular weight of 1479.97 g/mol. Its IUPAC name is acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate.

Molecular Properties

Compound Nameacetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate
PubChem CID139127010
Molecular FormulaC72H78AsBF3Fe2N11O6S
Molecular Weight1479.97 g/mol
Exact Mass1479.38
IUPAC Nameacetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate
SMILESCC#N.CCn1c(CN(Cc2nc3ccccc3n2CC)CC([O-])CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.C[As](C)(=O)[O-].O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H49N10O.C24H20B.C2H7AsO2.C2H3N.CHF3O3S.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;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3(2,4)5;1-2-3;2-1(3,4)8(5,6)7;;/h9-24,31H,5-8,25-30H2,1-4H3;1-20H;1-2H3,(H,4,5);1H3;(H,5,6,7);;/q2*-1;;;;2*+2/p-2
InChIKeyCIGAZJKLPGDGLF-UHFFFAOYSA-L
XLogP9.72
TPSA221.94 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.97
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 139052210
CID 139052210
Tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-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;tris(trifluoromethanesulfonate)
CID 139052213
Bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)
CID 139108712
Acetonitrile;(9,15,30-triethyl-1-fluoro-9,12,15,30-tetraza-2,22,23-triazonia-1-germanuidaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-2(10),3,5,7,14(22),16,18,20,23(31),24,26,28-dodecaen-1-yl) trifluoromethanesulfonate;bis(trifluoromethanesulfonate)
CID 139188548
cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)
CID 162291421
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-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;N,N-dimethylformamide;ethanimidate;bis(iron(2+));ditetrafluoroborate
CID 139140763
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
CID 168338019
CID 168338019

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate?
The IUPAC name of acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate (CID 139127010) is acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate.
What is the SMILES notation for acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate?
The canonical SMILES for acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate is CC#N.CCn1c(CN(Cc2nc3ccccc3n2CC)CC([O-])CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.C[As](C)(=O)[O-].O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate?
The InChIKey is CIGAZJKLPGDGLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H49N10O.C24H20B.C2H7AsO2.C2H3N.CHF3O3S.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;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3(2,4)5;1-2-3;2-1(3,4)8(5,6)7;;/h9-24,31H,5-8,25-30H2,1-4H3;1-20H;1-2H3,(H,4,5);1H3;(H,5,6,7);;/q2*-1;;;;2*+2/p-2.
What are the key properties of acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate?
acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate has a molecular weight of 1479.97 g/mol, XLogP of 9.72, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-olate;dimethylarsinate;bis(iron(2+));tetraphenylboranuide;trifluoromethanesulfonate is sourced from PubChem (CID 139127010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).