zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)

C52H32F6N6O6S2Zn — CID 139137432

About zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)

zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate) (PubChem CID 139137432) has the molecular formula C52H32F6N6O6S2Zn and a molecular weight of 1080.38 g/mol. Its IUPAC name is zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)
• PubChem CID: 139137432
• Molecular Formula: C52H32F6N6O6S2Zn
• Molecular Weight: 1080.38 g/mol
• Exact Mass: 1078.10
• IUPAC Name: zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)
• SMILES: C(#Cc1cccc2cc3cccc(C#Cc4ccc(N(c5ccccn5)c5ccccn5)cc4)c3cc12)c1ccc(N(c2ccccn2)c2ccccn2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
• InChI: InChI=1S/C50H32N6.2CHF3O3S.Zn/c1-5-31-51-47(15-1)55(48-16-2-6-32-52-48)43-27-21-37(22-28-43)19-25-39-11-9-13-41-35-42-14-10-12-40(46(42)36-45(39)41)26-20-38-23-29-44(30-24-38)56(49-17-3-7-33-53-49)50-18-4-8-34-54-50;2*2-1(3,4)8(5,6)7;/h1-18,21-24,27-36H;2*(H,5,6,7);/q;;;+2/p-2
• InChIKey: YTWNGEZRTWYZOE-UHFFFAOYSA-L
• XLogP: 11.41
• TPSA: 172.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.38
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)?

The IUPAC name of zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate) (CID 139137432) is zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate).

What is the SMILES notation for zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)?

The canonical SMILES for zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate) is C(#Cc1cccc2cc3cccc(C#Cc4ccc(N(c5ccccn5)c5ccccn5)cc4)c3cc12)c1ccc(N(c2ccccn2)c2ccccn2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].

What is the InChIKey of zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)?

The InChIKey is YTWNGEZRTWYZOE-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H32N6.2CHF3O3S.Zn/c1-5-31-51-47(15-1)55(48-16-2-6-32-52-48)43-27-21-37(22-28-43)19-25-39-11-9-13-41-35-42-14-10-12-40(46(42)36-45(39)41)26-20-38-23-29-44(30-24-38)56(49-17-3-7-33-53-49)50-18-4-8-34-54-50;2*2-1(3,4)8(5,6)7;/h1-18,21-24,27-36H;2*(H,5,6,7);/q;;;+2/p-2.

What are the key properties of zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate)?

zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate) has a molecular weight of 1080.38 g/mol, XLogP of 11.41, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;N-[4-[2-[8-[2-[4-(dipyridin-2-ylamino)phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]-N-pyridin-2-ylpyridin-2-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139137432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).