2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin

C48H34F12N8+4 — CID 138506174

IUPAC2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
SMILESFC(F)(F)C[n+]1ccccc1C1=Cc2cc3ccc(cc4nc(cc5[nH]c(c(-c6cccc[n+]6CC(F)(F)F)c1n2)c(-c1cccc[n+]1CC(F)(F)F)c5-c1cccc[n+]1CC(F)(F)F)C=C4)[nH]3
InChIInChI=1S/C48H32F12N8/c49-45(50,51)25-65-17-5-1-9-36(65)34-23-33-22-31-14-13-29(61-31)21-30-15-16-32(62-30)24-35-40(37-10-2-6-18-66(37)26-46(52,53)54)41(38-11-3-7-19-67(38)27-47(55,56)57)44(64-35)42(43(34)63-33)39-12-4-8-20-68(39)28-48(58,59)60/h1-24H,25-28H2/q+2/p+2/b29-21-,30-21-,31-22-,32-24-,33-22-,35-24-,43-42-,44-42-
InChIKeyWDWWSKOTZPJSBE-MPQHACKPSA-P
MW950.83 g/mol
LogP10.47
Rot. Bonds8

About 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin

2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin (PubChem CID 138506174) has the molecular formula C48H34F12N8+4 and a molecular weight of 950.83 g/mol. Its IUPAC name is 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
PubChem CID138506174
Molecular FormulaC48H34F12N8+4
Molecular Weight950.83 g/mol
Exact Mass950.27
IUPAC Name2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin
SMILESFC(F)(F)C[n+]1ccccc1C1=Cc2cc3ccc(cc4nc(cc5[nH]c(c(-c6cccc[n+]6CC(F)(F)F)c1n2)c(-c1cccc[n+]1CC(F)(F)F)c5-c1cccc[n+]1CC(F)(F)F)C=C4)[nH]3
InChIInChI=1S/C48H32F12N8/c49-45(50,51)25-65-17-5-1-9-36(65)34-23-33-22-31-14-13-29(61-31)21-30-15-16-32(62-30)24-35-40(37-10-2-6-18-66(37)26-46(52,53)54)41(38-11-3-7-19-67(38)27-47(55,56)57)44(64-35)42(43(34)63-33)39-12-4-8-20-68(39)28-48(58,59)60/h1-24H,25-28H2/q+2/p+2/b29-21-,30-21-,31-22-,32-24-,33-22-,35-24-,43-42-,44-42-
InChIKeyWDWWSKOTZPJSBE-MPQHACKPSA-P
XLogP10.47
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.83
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?
The IUPAC name of 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin (CID 138506174) is 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin is FC(F)(F)C[n+]1ccccc1C1=Cc2cc3ccc(cc4nc(cc5[nH]c(c(-c6cccc[n+]6CC(F)(F)F)c1n2)c(-c1cccc[n+]1CC(F)(F)F)c5-c1cccc[n+]1CC(F)(F)F)C=C4)[nH]3.
What is the InChIKey of 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?
The InChIKey is WDWWSKOTZPJSBE-MPQHACKPSA-P. The full InChI is InChI=1S/C48H32F12N8/c49-45(50,51)25-65-17-5-1-9-36(65)34-23-33-22-31-14-13-29(61-31)21-30-15-16-32(62-30)24-35-40(37-10-2-6-18-66(37)26-46(52,53)54)41(38-11-3-7-19-67(38)27-47(55,56)57)44(64-35)42(43(34)63-33)39-12-4-8-20-68(39)28-48(58,59)60/h1-24H,25-28H2/q+2/p+2/b29-21-,30-21-,31-22-,32-24-,33-22-,35-24-,43-42-,44-42-.
What are the key properties of 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin?
2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin has a molecular weight of 950.83 g/mol, XLogP of 10.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrakis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 138506174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).