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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C55H57F18N25O19Pb3S6 |
| Molecular Weight | 2528.18 g/mol |
| Exact Mass | 2529.16 |
| IUPAC Name | 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 |
| SMILES | 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] |
| InChI | 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+;;;;;;;;;;;;;;;; |
| InChIKey | GDEPPEGZTUPCDC-BNYAZTHUSA-H |
| XLogP | 5.11 |
| TPSA | 711.45 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2528.18 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 43 |
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'} |
|---|
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 139123009 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.