zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)

C50H38F6N4O6S2Zn — CID 139180677

IUPACzinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
SMILESCC(C)(C)c1ccc(C#CC#Cc2ccc(C(C)(C)C)cc2C#Cc2ccc(-c3ccccn3)nc2)c(C#Cc2ccc(-c3ccccn3)nc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C48H38N4.2CHF3O3S.Zn/c1-47(2,3)41-25-23-37(39(31-41)21-17-35-19-27-45(51-33-35)43-15-9-11-29-49-43)13-7-8-14-38-24-26-42(48(4,5)6)32-40(38)22-18-36-20-28-46(52-34-36)44-16-10-12-30-50-44;2*2-1(3,4)8(5,6)7;/h9-12,15-16,19-20,23-34H,1-6H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyHKGCRVACPPKUAF-UHFFFAOYSA-L
MW1034.39 g/mol
LogP9.50
Rot. Bonds2

About zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)

zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) (PubChem CID 139180677) has the molecular formula C50H38F6N4O6S2Zn and a molecular weight of 1034.39 g/mol. Its IUPAC name is zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
PubChem CID139180677
Molecular FormulaC50H38F6N4O6S2Zn
Molecular Weight1034.39 g/mol
Exact Mass1032.14
IUPAC Namezinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
SMILESCC(C)(C)c1ccc(C#CC#Cc2ccc(C(C)(C)C)cc2C#Cc2ccc(-c3ccccn3)nc2)c(C#Cc2ccc(-c3ccccn3)nc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C48H38N4.2CHF3O3S.Zn/c1-47(2,3)41-25-23-37(39(31-41)21-17-35-19-27-45(51-33-35)43-15-9-11-29-49-43)13-7-8-14-38-24-26-42(48(4,5)6)32-40(38)22-18-36-20-28-46(52-34-36)44-16-10-12-30-50-44;2*2-1(3,4)8(5,6)7;/h9-12,15-16,19-20,23-34H,1-6H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyHKGCRVACPPKUAF-UHFFFAOYSA-L
XLogP9.50
TPSA165.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.39
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

5,7-bis[(E)-2-(1-methylindol-3-yl)vinyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1,3(8),4,6,12,14,19(24),20,22-nonaene;trifluoromethanesulfonate
CID 176457025
5,20-bis[(E)-2-(1H-indol-3-yl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457055
12,13-dimethyl-5,20-bis[(E)-2-(4-phenylcyclopenta-1,3-dien-1-yl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457096
12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
12,13-dimethyl-7,18-bis[(E)-2-(1-methylindol-2-yl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457216
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Zn(bpy2py)OTf)OTf*CH3CN
CID 139042425
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111

Frequently Asked Questions

What is the IUPAC name of zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) (CID 139180677) is zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) is CC(C)(C)c1ccc(C#CC#Cc2ccc(C(C)(C)C)cc2C#Cc2ccc(-c3ccccn3)nc2)c(C#Cc2ccc(-c3ccccn3)nc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].
What is the InChIKey of zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?
The InChIKey is HKGCRVACPPKUAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H38N4.2CHF3O3S.Zn/c1-47(2,3)41-25-23-37(39(31-41)21-17-35-19-27-45(51-33-35)43-15-9-11-29-49-43)13-7-8-14-38-24-26-42(48(4,5)6)32-40(38)22-18-36-20-28-46(52-34-36)44-16-10-12-30-50-44;2*2-1(3,4)8(5,6)7;/h9-12,15-16,19-20,23-34H,1-6H3;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)?
zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) has a molecular weight of 1034.39 g/mol, XLogP of 9.50, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139180677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).