tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)

C173H108F3N20O3PtSZn4+9 — CID 11979931

IUPACtetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)
SMILESC1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.O=S(=O)([O-])C(F)(F)F.[Pt+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C43H27N5.CHF3O3S.Pt.4Zn/c4*1-4-10-28(11-5-1)40-32-16-18-34(45-32)41(29-12-6-2-7-13-29)36-20-22-38(47-36)43(31-24-26-44-27-25-31)39-23-21-37(48-39)42(30-14-8-3-9-15-30)35-19-17-33(40)46-35;2-1(3,4)8(5,6)7;;;;;/h4*1-27H;(H,5,6,7);;;;;/q;;;;;5*+2/p-1/b4*40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-;;;;;;
InChIKeyNXEJPDJCIKFQII-MBFYJQBISA-M
MW3060.60 g/mol
LogP36.37
Rot. Bonds16

About tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)

tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin) (PubChem CID 11979931) has the molecular formula C173H108F3N20O3PtSZn4+9 and a molecular weight of 3060.60 g/mol. Its IUPAC name is tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin).

Molecular Properties

Compound Nametetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)
PubChem CID11979931
Molecular FormulaC173H108F3N20O3PtSZn4+9
Molecular Weight3060.60 g/mol
Exact Mass3052.54
IUPAC Nametetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)
SMILESC1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.O=S(=O)([O-])C(F)(F)F.[Pt+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C43H27N5.CHF3O3S.Pt.4Zn/c4*1-4-10-28(11-5-1)40-32-16-18-34(45-32)41(29-12-6-2-7-13-29)36-20-22-38(47-36)43(31-24-26-44-27-25-31)39-23-21-37(48-39)42(30-14-8-3-9-15-30)35-19-17-33(40)46-35;2-1(3,4)8(5,6)7;;;;;/h4*1-27H;(H,5,6,7);;;;;/q;;;;;5*+2/p-1/b4*40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-;;;;;;
InChIKeyNXEJPDJCIKFQII-MBFYJQBISA-M
XLogP36.37
TPSA306.52 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003060.60
LogP ≤ 536.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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 tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)?
The IUPAC name of tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin) (CID 11979931) is tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin).
What is the SMILES notation for tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)?
The canonical SMILES for tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin) is C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccncc6)C1=N2)C=C5)C=C4)C=C3.O=S(=O)([O-])C(F)(F)F.[Pt+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)?
The InChIKey is NXEJPDJCIKFQII-MBFYJQBISA-M. The full InChI is InChI=1S/4C43H27N5.CHF3O3S.Pt.4Zn/c4*1-4-10-28(11-5-1)40-32-16-18-34(45-32)41(29-12-6-2-7-13-29)36-20-22-38(47-36)43(31-24-26-44-27-25-31)39-23-21-37(48-39)42(30-14-8-3-9-15-30)35-19-17-33(40)46-35;2-1(3,4)8(5,6)7;;;;;/h4*1-27H;(H,5,6,7);;;;;/q;;;;;5*+2/p-1/b4*40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-;;;;;;.
What are the key properties of tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin)?
tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin) has a molecular weight of 3060.60 g/mol, XLogP of 36.37, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin) is sourced from PubChem (CID 11979931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).