ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)

C72H78F12Mn2N8O13S4 — CID 139147212

IUPACethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)
SMILESCCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2].c1ccc(-c2ccc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3ccc(-c4ccccc4)cn3)nc2)cc1.c1ccc(-c2ccc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3ccc(-c4ccccc4)cn3)nc2)cc1
InChIInChI=1S/2C32H34N4.C4H10O.4CHF3O3S.2Mn/c2*1-3-9-25(10-4-1)27-15-17-29(33-21-27)23-35-19-7-13-31(35)32-14-8-20-36(32)24-30-18-16-28(22-34-30)26-11-5-2-6-12-26;1-3-5-4-2;4*2-1(3,4)8(5,6)7;;/h2*1-6,9-12,15-18,21-22,31-32H,7-8,13-14,19-20,23-24H2;3-4H2,1-2H3;4*(H,5,6,7);;/q;;;;;;;2*+2/p-4/t2*31-,32-;;;;;;;/m00......./s1
InChIKeyXIAKXMIKFHKRNZ-VLFGXKPPSA-J
MW1729.58 g/mol
LogP14.12
Rot. Bonds16

About ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)

ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139147212) has the molecular formula C72H78F12Mn2N8O13S4 and a molecular weight of 1729.58 g/mol. Its IUPAC name is ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)
PubChem CID139147212
Molecular FormulaC72H78F12Mn2N8O13S4
Molecular Weight1729.58 g/mol
Exact Mass1728.31
IUPAC Nameethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)
SMILESCCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2].c1ccc(-c2ccc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3ccc(-c4ccccc4)cn3)nc2)cc1.c1ccc(-c2ccc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3ccc(-c4ccccc4)cn3)nc2)cc1
InChIInChI=1S/2C32H34N4.C4H10O.4CHF3O3S.2Mn/c2*1-3-9-25(10-4-1)27-15-17-29(33-21-27)23-35-19-7-13-31(35)32-14-8-20-36(32)24-30-18-16-28(22-34-30)26-11-5-2-6-12-26;1-3-5-4-2;4*2-1(3,4)8(5,6)7;;/h2*1-6,9-12,15-18,21-22,31-32H,7-8,13-14,19-20,23-24H2;3-4H2,1-2H3;4*(H,5,6,7);;/q;;;;;;;2*+2/p-4/t2*31-,32-;;;;;;;/m00......./s1
InChIKeyXIAKXMIKFHKRNZ-VLFGXKPPSA-J
XLogP14.12
TPSA302.55 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.58
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139038376
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139090116
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
CID 139106828
bis(europium(3+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139129491
Tris(acetonitrile);bis(erbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132379
Tris(acetonitrile);bis(terbium(3+));bis(1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane);hexakis(trifluoromethanesulfonate)
CID 139132380
Benzene;tris(iron(2+));methanol;tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)
CID 139142933
Tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)
CID 139143395

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate) (CID 139147212) is ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate) is CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2].c1ccc(-c2ccc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3ccc(-c4ccccc4)cn3)nc2)cc1.c1ccc(-c2ccc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3ccc(-c4ccccc4)cn3)nc2)cc1.
What is the InChIKey of ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)?
The InChIKey is XIAKXMIKFHKRNZ-VLFGXKPPSA-J. The full InChI is InChI=1S/2C32H34N4.C4H10O.4CHF3O3S.2Mn/c2*1-3-9-25(10-4-1)27-15-17-29(33-21-27)23-35-19-7-13-31(35)32-14-8-20-36(32)24-30-18-16-28(22-34-30)26-11-5-2-6-12-26;1-3-5-4-2;4*2-1(3,4)8(5,6)7;;/h2*1-6,9-12,15-18,21-22,31-32H,7-8,13-14,19-20,23-24H2;3-4H2,1-2H3;4*(H,5,6,7);;/q;;;;;;;2*+2/p-4/t2*31-,32-;;;;;;;/m00......./s1.
What are the key properties of ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate)?
ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1729.58 g/mol, XLogP of 14.12, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;bis(manganese(2+));bis(5-phenyl-2-[[(2S)-2-[(2S)-1-[(5-phenyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139147212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).