5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)

C76H54F12N8O8 — CID 140939427

IUPAC5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)
SMILESC[n+]1ccccc1-c1ccc(-c2c3nc(c(-c4ccc(-c5cccc[n+]5C)cc4)c4ccc([nH]4)c(-c4ccc(-c5cccc[n+]5C)cc4)c4nc(c(-c5ccc(-c6cccc[n+]6C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C68H53N8.4C2HF3O2/c1-73-41-9-5-13-61(73)45-17-25-49(26-18-45)65-53-33-35-55(69-53)66(50-27-19-46(20-28-50)62-14-6-10-42-74(62)2)57-37-39-59(71-57)68(52-31-23-48(24-32-52)64-16-8-12-44-76(64)4)60-40-38-58(72-60)67(56-36-34-54(65)70-56)51-29-21-47(22-30-51)63-15-7-11-43-75(63)3;4*3-2(4,5)1(6)7/h5-44H,1-4H3,(H,69,70,71,72);4*(H,6,7)/q+3;;;;/p-3/b65-53-,65-54-,66-55-,66-57-,67-56-,67-58-,68-59-,68-60-;;;;
InChIKeyKNMVJPJBOWCQDQ-OYUBWRGXSA-K
MW1435.29 g/mol
LogP10.48
Rot. Bonds8

About 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)

5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate) (PubChem CID 140939427) has the molecular formula C76H54F12N8O8 and a molecular weight of 1435.29 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)
PubChem CID140939427
Molecular FormulaC76H54F12N8O8
Molecular Weight1435.29 g/mol
Exact Mass1434.39
IUPAC Name5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)
SMILESC[n+]1ccccc1-c1ccc(-c2c3nc(c(-c4ccc(-c5cccc[n+]5C)cc4)c4ccc([nH]4)c(-c4ccc(-c5cccc[n+]5C)cc4)c4nc(c(-c5ccc(-c6cccc[n+]6C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C68H53N8.4C2HF3O2/c1-73-41-9-5-13-61(73)45-17-25-49(26-18-45)65-53-33-35-55(69-53)66(50-27-19-46(20-28-50)62-14-6-10-42-74(62)2)57-37-39-59(71-57)68(52-31-23-48(24-32-52)64-16-8-12-44-76(64)4)60-40-38-58(72-60)67(56-36-34-54(65)70-56)51-29-21-47(22-30-51)63-15-7-11-43-75(63)3;4*3-2(4,5)1(6)7/h5-44H,1-4H3,(H,69,70,71,72);4*(H,6,7)/q+3;;;;/p-3/b65-53-,65-54-,66-55-,66-57-,67-56-,67-58-,68-59-,68-60-;;;;
InChIKeyKNMVJPJBOWCQDQ-OYUBWRGXSA-K
XLogP10.48
TPSA233.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001435.29
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)?
The IUPAC name of 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate) (CID 140939427) is 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate).
What is the SMILES notation for 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)?
The canonical SMILES for 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate) is C[n+]1ccccc1-c1ccc(-c2c3nc(c(-c4ccc(-c5cccc[n+]5C)cc4)c4ccc([nH]4)c(-c4ccc(-c5cccc[n+]5C)cc4)c4nc(c(-c5ccc(-c6cccc[n+]6C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)?
The InChIKey is KNMVJPJBOWCQDQ-OYUBWRGXSA-K. The full InChI is InChI=1S/C68H53N8.4C2HF3O2/c1-73-41-9-5-13-61(73)45-17-25-49(26-18-45)65-53-33-35-55(69-53)66(50-27-19-46(20-28-50)62-14-6-10-42-74(62)2)57-37-39-59(71-57)68(52-31-23-48(24-32-52)64-16-8-12-44-76(64)4)60-40-38-58(72-60)67(56-36-34-54(65)70-56)51-29-21-47(22-30-51)63-15-7-11-43-75(63)3;4*3-2(4,5)1(6)7/h5-44H,1-4H3,(H,69,70,71,72);4*(H,6,7)/q+3;;;;/p-3/b65-53-,65-54-,66-55-,66-57-,67-56-,67-58-,68-59-,68-60-;;;;.
What are the key properties of 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate)?
5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate) has a molecular weight of 1435.29 g/mol, XLogP of 10.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,23-dihydroporphyrin;tetrakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140939427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).