hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate

C55H57F18N25O19Pb3S6 — CID 139123009

IUPAChexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CN(/N=C\c1ccccn1)c1cc(N(C)/N=C/c2cc(/C=N/N(C)c3cncc(N(C)/N=C/c4cccc(/C=N/N(C)c5ccccn5)n4)n3)ncn2)ncn1.O.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.[Pb+2].[Pb+2].[Pb+2]
InChIInChI=1S/C37H37N19.6C2H3N.6CHF3O3S.H2O.3Pb/c1-52(33-14-7-9-16-40-33)46-20-29-12-10-13-30(50-29)21-47-55(4)36-24-38-25-37(51-36)56(5)49-23-32-17-31(41-26-42-32)22-48-54(3)35-18-34(43-27-44-35)53(2)45-19-28-11-6-8-15-39-28;6*1-2-3;6*2-1(3,4)8(5,6)7;;;;/h6-27H,1-5H3;6*1H3;6*(H,5,6,7);1H2;;;/q;;;;;;;;;;;;;;3*+2/p-6/b45-19-,46-20+,47-21+,48-22+,49-23+;;;;;;;;;;;;;;;;
InChIKeyGDEPPEGZTUPCDC-BNYAZTHUSA-H
MW2528.18 g/mol
LogP5.11
Rot. Bonds15

About hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate

hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate (PubChem CID 139123009) has the molecular formula C55H57F18N25O19Pb3S6 and a molecular weight of 2528.18 g/mol. Its IUPAC name is hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate.

Molecular Properties

Compound Namehexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate
PubChem CID139123009
Molecular FormulaC55H57F18N25O19Pb3S6
Molecular Weight2528.18 g/mol
Exact Mass2529.16
IUPAC Namehexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CN(/N=C\c1ccccn1)c1cc(N(C)/N=C/c2cc(/C=N/N(C)c3cncc(N(C)/N=C/c4cccc(/C=N/N(C)c5ccccn5)n4)n3)ncn2)ncn1.O.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.[Pb+2].[Pb+2].[Pb+2]
InChIInChI=1S/C37H37N19.6C2H3N.6CHF3O3S.H2O.3Pb/c1-52(33-14-7-9-16-40-33)46-20-29-12-10-13-30(50-29)21-47-55(4)36-24-38-25-37(51-36)56(5)49-23-32-17-31(41-26-42-32)22-48-54(3)35-18-34(43-27-44-35)53(2)45-19-28-11-6-8-15-39-28;6*1-2-3;6*2-1(3,4)8(5,6)7;;;;/h6-27H,1-5H3;6*1H3;6*(H,5,6,7);1H2;;;/q;;;;;;;;;;;;;;3*+2/p-6/b45-19-,46-20+,47-21+,48-22+,49-23+;;;;;;;;;;;;;;;;
InChIKeyGDEPPEGZTUPCDC-BNYAZTHUSA-H
XLogP5.11
TPSA711.45 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002528.18
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate with MolForge

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Related Compounds

oxidanium;4-N,6-N-dimethyl-4-N,6-N-bis[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]pyrimidine-4,6-diamine;bis(lead(2+));nitromethane;tetrakis(trifluoromethanesulfonate)
CID 168350473
Bis(2,6-dipyridin-2-ylpyridine);bis(2-pyrimidin-2-ylpyrimidine);rhodium(3+);bis(ruthenium(2+));tris(trifluoromethanesulfonate);tetrachloride
CID 10441613
4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine
CID 139123010
4-N,6-N-dimethyl-4-N-[(E)-[5-[(E)-[methyl-[6-[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]pyrimidin-4-yl]hydrazinylidene]methyl]pyrazin-2-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine
CID 177404965
4-N,6-N-dimethyl-4-N-[(E)-[5-[(E)-[methyl-[6-[methyl-[(E)-[5-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]pyrazin-2-yl]methylideneamino]amino]pyrimidin-4-yl]hydrazinylidene]methyl]pyrazin-2-yl]methylideneamino]-6-N-[(E)-[5-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]pyrazin-2-yl]methylideneamino]pyrimidine-4,6-diamine
CID 177503078
4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]amino]pyrimidin-4-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine
CID 177503975
4-N,6-N-dimethyl-4-N,6-N-bis[(E)-[5-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]pyrazin-2-yl]methylideneamino]pyrimidine-4,6-diamine
CID 177635961

Frequently Asked Questions

What is the IUPAC name of hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate?
The IUPAC name of hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate (CID 139123009) is hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate.
What is the SMILES notation for hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate?
The canonical SMILES for hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CN(/N=C\c1ccccn1)c1cc(N(C)/N=C/c2cc(/C=N/N(C)c3cncc(N(C)/N=C/c4cccc(/C=N/N(C)c5ccccn5)n4)n3)ncn2)ncn1.O.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.[Pb+2].[Pb+2].[Pb+2].
What is the InChIKey of hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate?
The InChIKey is GDEPPEGZTUPCDC-BNYAZTHUSA-H. The full InChI is InChI=1S/C37H37N19.6C2H3N.6CHF3O3S.H2O.3Pb/c1-52(33-14-7-9-16-40-33)46-20-29-12-10-13-30(50-29)21-47-55(4)36-24-38-25-37(51-36)56(5)49-23-32-17-31(41-26-42-32)22-48-54(3)35-18-34(43-27-44-35)53(2)45-19-28-11-6-8-15-39-28;6*1-2-3;6*2-1(3,4)8(5,6)7;;;;/h6-27H,1-5H3;6*1H3;6*(H,5,6,7);1H2;;;/q;;;;;;;;;;;;;;3*+2/p-6/b45-19-,46-20+,47-21+,48-22+,49-23+;;;;;;;;;;;;;;;;.
What are the key properties of hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate?
hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate has a molecular weight of 2528.18 g/mol, XLogP of 5.11, 15 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(acetonitrile);4-N,6-N-dimethyl-4-N-[(E)-[6-[(E)-[methyl-[6-[methyl-[(E)-[6-[(E)-[methyl(pyridin-2-yl)hydrazinylidene]methyl]-2-pyridinyl]methylideneamino]amino]pyrazin-2-yl]hydrazinylidene]methyl]pyrimidin-4-yl]methylideneamino]-6-N-[(E)-pyridin-2-ylmethylideneamino]pyrimidine-4,6-diamine;tris(lead(2+));hexakis(trifluoromethanesulfonate);hydrate is sourced from PubChem (CID 139123009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).