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)

C112H100F18Fe3N30O22S6 — CID 139142933

IUPACbenzene;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)
SMILESCO.CO.CO.CO.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.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C26H20N10.4C6H6.6CHF3O3S.4CH4O.3Fe/c3*1-3-11-27-21(5-1)25-17-35(33-31-25)15-19-7-9-23(29-13-19)24-10-8-20(14-30-24)16-36-18-26(32-34-36)22-6-2-4-12-28-22;4*1-2-4-6-5-3-1;6*2-1(3,4)8(5,6)7;4*1-2;;;/h3*1-14,17-18H,15-16H2;4*1-6H;6*(H,5,6,7);4*2H,1H3;;;/q;;;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyDEXIJWMIVIHAHN-UHFFFAOYSA-H
MW2920.12 g/mol
LogP16.12
Rot. Bonds21

About 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)

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) (PubChem CID 139142933) has the molecular formula C112H100F18Fe3N30O22S6 and a molecular weight of 2920.12 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebenzene;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)
PubChem CID139142933
Molecular FormulaC112H100F18Fe3N30O22S6
Molecular Weight2920.12 g/mol
Exact Mass2918.37
IUPAC Namebenzene;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)
SMILESCO.CO.CO.CO.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.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C26H20N10.4C6H6.6CHF3O3S.4CH4O.3Fe/c3*1-3-11-27-21(5-1)25-17-35(33-31-25)15-19-7-9-23(29-13-19)24-10-8-20(14-30-24)16-36-18-26(32-34-36)22-6-2-4-12-28-22;4*1-2-4-6-5-3-1;6*2-1(3,4)8(5,6)7;4*1-2;;;/h3*1-14,17-18H,15-16H2;4*1-6H;6*(H,5,6,7);4*2H,1H3;;;/q;;;;;;;;;;;;;;;;;3*+2/p-6
InChIKeyDEXIJWMIVIHAHN-UHFFFAOYSA-H
XLogP16.12
TPSA763.06 Ų
H-Bond Donors4
H-Bond Acceptors52
Rotatable Bonds21
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002920.12
LogP ≤ 516.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1052

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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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CO.CO.CO.CO.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.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Fe+2].c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of 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)?
The InChIKey is DEXIJWMIVIHAHN-UHFFFAOYSA-H. The full InChI is InChI=1S/3C26H20N10.4C6H6.6CHF3O3S.4CH4O.3Fe/c3*1-3-11-27-21(5-1)25-17-35(33-31-25)15-19-7-9-23(29-13-19)24-10-8-20(14-30-24)16-36-18-26(32-34-36)22-6-2-4-12-28-22;4*1-2-4-6-5-3-1;6*2-1(3,4)8(5,6)7;4*1-2;;;/h3*1-14,17-18H,15-16H2;4*1-6H;6*(H,5,6,7);4*2H,1H3;;;/q;;;;;;;;;;;;;;;;;3*+2/p-6.
What are the key properties of 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)?
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) has a molecular weight of 2920.12 g/mol, XLogP of 16.12, 21 rotatable bonds, 4 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139142933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).