carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane

C85H102F18Fe2N8+4 — CID 158288516

IUPACcarbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane
SMILESC.CCC.CCC.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1ccc(CN2CCCC2C2CCCN2Cc2ccc(-c3c(C)cc(C(F)(F)F)cc3C(F)(F)F)cn2)nc1.Cc1cccc(C(F)(F)F)c1-c1ccc(CN2CCCC2C2CCCN2Cc2ccc(-c3c(C)cccc3C(F)(F)F)cn2)nc1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+4].[Fe+4]
InChIInChI=1S/C38H34F12N4.C36H36F6N4.2C3H8.CH4.4CH3.2Fe/c1-21-13-25(35(39,40)41)15-29(37(45,46)47)33(21)23-7-9-27(51-17-23)19-53-11-3-5-31(53)32-6-4-12-54(32)20-28-10-8-24(18-52-28)34-22(2)14-26(36(42,43)44)16-30(34)38(48,49)50;1-23-7-3-9-29(35(37,38)39)33(23)25-13-15-27(43-19-25)21-45-17-5-11-31(45)32-12-6-18-46(32)22-28-16-14-26(20-44-28)34-24(2)8-4-10-30(34)36(40,41)42;2*1-3-2;;;;;;;/h7-10,13-18,31-32H,3-6,11-12,19-20H2,1-2H3;3-4,7-10,13-16,19-20,31-32H,5-6,11-12,17-18,21-22H2,1-2H3;2*3H2,1-2H3;1H4;4*1H3;;/q;;;;;4*-1;2*+4
InChIKeyPOPXPYFCWXZIRP-UHFFFAOYSA-N
MW1689.46 g/mol
LogP25.49
Rot. Bonds14

About carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane

carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane (PubChem CID 158288516) has the molecular formula C85H102F18Fe2N8+4 and a molecular weight of 1689.46 g/mol. Its IUPAC name is carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane.

Molecular Properties

Compound Namecarbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane
PubChem CID158288516
Molecular FormulaC85H102F18Fe2N8+4
Molecular Weight1689.46 g/mol
Exact Mass1688.66
IUPAC Namecarbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane
SMILESC.CCC.CCC.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1ccc(CN2CCCC2C2CCCN2Cc2ccc(-c3c(C)cc(C(F)(F)F)cc3C(F)(F)F)cn2)nc1.Cc1cccc(C(F)(F)F)c1-c1ccc(CN2CCCC2C2CCCN2Cc2ccc(-c3c(C)cccc3C(F)(F)F)cn2)nc1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+4].[Fe+4]
InChIInChI=1S/C38H34F12N4.C36H36F6N4.2C3H8.CH4.4CH3.2Fe/c1-21-13-25(35(39,40)41)15-29(37(45,46)47)33(21)23-7-9-27(51-17-23)19-53-11-3-5-31(53)32-6-4-12-54(32)20-28-10-8-24(18-52-28)34-22(2)14-26(36(42,43)44)16-30(34)38(48,49)50;1-23-7-3-9-29(35(37,38)39)33(23)25-13-15-27(43-19-25)21-45-17-5-11-31(45)32-12-6-18-46(32)22-28-16-14-26(20-44-28)34-24(2)8-4-10-30(34)36(40,41)42;2*1-3-2;;;;;;;/h7-10,13-18,31-32H,3-6,11-12,19-20H2,1-2H3;3-4,7-10,13-16,19-20,31-32H,5-6,11-12,17-18,21-22H2,1-2H3;2*3H2,1-2H3;1H4;4*1H3;;/q;;;;;4*-1;2*+4
InChIKeyPOPXPYFCWXZIRP-UHFFFAOYSA-N
XLogP25.49
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001689.46
LogP ≤ 525.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane with MolForge

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Related Compounds

Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
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(R,R)-Fe(CF3-PDP)(MeCN)2(SbF6)2
CID 135121908
[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
Copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide
CID 139137771
(2S,2'S)-1,1'-bis((3-phenylpyridin-2-yl)methyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147212
4-[2,6-Di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;4-[2,6-di(propan-2-yl)phenyl]-1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline;platinum(2+)
CID 139165520
Gross107 (Sudhakar)
CID 139174614
bis(1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-id-2-yl]-N,N-bis[[5-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-id-2-yl]methyl]methanamine);hexane;decakis(pyridine);bis(uranium(4+))
CID 168337712
Bis(5-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);platinum(2+)
CID 168338735
Nickel(2+);bis(pentane);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
CID 168341947
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CID 168344774

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane?
The IUPAC name of carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane (CID 158288516) is carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane.
What is the SMILES notation for carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane?
The canonical SMILES for carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane is C.CCC.CCC.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1ccc(CN2CCCC2C2CCCN2Cc2ccc(-c3c(C)cc(C(F)(F)F)cc3C(F)(F)F)cn2)nc1.Cc1cccc(C(F)(F)F)c1-c1ccc(CN2CCCC2C2CCCN2Cc2ccc(-c3c(C)cccc3C(F)(F)F)cn2)nc1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+4].[Fe+4].
What is the InChIKey of carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane?
The InChIKey is POPXPYFCWXZIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F12N4.C36H36F6N4.2C3H8.CH4.4CH3.2Fe/c1-21-13-25(35(39,40)41)15-29(37(45,46)47)33(21)23-7-9-27(51-17-23)19-53-11-3-5-31(53)32-6-4-12-54(32)20-28-10-8-24(18-52-28)34-22(2)14-26(36(42,43)44)16-30(34)38(48,49)50;1-23-7-3-9-29(35(37,38)39)33(23)25-13-15-27(43-19-25)21-45-17-5-11-31(45)32-12-6-18-46(32)22-28-16-14-26(20-44-28)34-24(2)8-4-10-30(34)36(40,41)42;2*1-3-2;;;;;;;/h7-10,13-18,31-32H,3-6,11-12,19-20H2,1-2H3;3-4,7-10,13-16,19-20,31-32H,5-6,11-12,17-18,21-22H2,1-2H3;2*3H2,1-2H3;1H4;4*1H3;;/q;;;;;4*-1;2*+4.
What are the key properties of carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane?
carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane has a molecular weight of 1689.46 g/mol, XLogP of 25.49, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(iron(4+));methane;5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;5-[2-methyl-6-(trifluoromethyl)phenyl]-2-[[2-[1-[[5-[2-methyl-6-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;propane is sourced from PubChem (CID 158288516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).