5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc

C48H30F16N6O8S2Zn — CID 139202285

IUPAC5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc
SMILESCO.CO.C[n+]1ccc([C+]2c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc([n-]3)[C+](c3cc[n+](C)cc3)c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn]
InChIInChI=1S/C44H22F10N6.2CHF3O3S.2CH4O.Zn/c1-59-15-11-19(12-16-59)29-21-3-7-25(55-21)31(33-35(45)39(49)43(53)40(50)36(33)46)27-9-5-23(57-27)30(20-13-17-60(2)18-14-20)24-6-10-28(58-24)32(26-8-4-22(29)56-26)34-37(47)41(51)44(54)42(52)38(34)48;2*2-1(3,4)8(5,6)7;2*1-2;/h3-18H,1-2H3;2*(H,5,6,7);2*2H,1H3;/q+2;;;;;/p-2
InChIKeyNBMXVNHFAAFTSR-UHFFFAOYSA-L
MW1252.29 g/mol
LogP6.26
Rot. Bonds4

About 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc

5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc (PubChem CID 139202285) has the molecular formula C48H30F16N6O8S2Zn and a molecular weight of 1252.29 g/mol. Its IUPAC name is 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc.

Molecular Properties

Compound Name5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc
PubChem CID139202285
Molecular FormulaC48H30F16N6O8S2Zn
Molecular Weight1252.29 g/mol
Exact Mass1250.06
IUPAC Name5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc
SMILESCO.CO.C[n+]1ccc([C+]2c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc([n-]3)[C+](c3cc[n+](C)cc3)c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn]
InChIInChI=1S/C44H22F10N6.2CHF3O3S.2CH4O.Zn/c1-59-15-11-19(12-16-59)29-21-3-7-25(55-21)31(33-35(45)39(49)43(53)40(50)36(33)46)27-9-5-23(57-27)30(20-13-17-60(2)18-14-20)24-6-10-28(58-24)32(26-8-4-22(29)56-26)34-37(47)41(51)44(54)42(52)38(34)48;2*2-1(3,4)8(5,6)7;2*1-2;/h3-18H,1-2H3;2*(H,5,6,7);2*2H,1H3;/q+2;;;;;/p-2
InChIKeyNBMXVNHFAAFTSR-UHFFFAOYSA-L
XLogP6.26
TPSA219.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.29
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc?
The IUPAC name of 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc (CID 139202285) is 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc.
What is the SMILES notation for 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc?
The canonical SMILES for 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc is CO.CO.C[n+]1ccc([C+]2c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc([n-]3)[C+](c3cc[n+](C)cc3)c3ccc([n-]3)[C+](c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn].
What is the InChIKey of 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc?
The InChIKey is NBMXVNHFAAFTSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H22F10N6.2CHF3O3S.2CH4O.Zn/c1-59-15-11-19(12-16-59)29-21-3-7-25(55-21)31(33-35(45)39(49)43(53)40(50)36(33)46)27-9-5-23(57-27)30(20-13-17-60(2)18-14-20)24-6-10-28(58-24)32(26-8-4-22(29)56-26)34-37(47)41(51)44(54)42(52)38(34)48;2*2-1(3,4)8(5,6)7;2*1-2;/h3-18H,1-2H3;2*(H,5,6,7);2*2H,1H3;/q+2;;;;;/p-2.
What are the key properties of 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc?
5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc has a molecular weight of 1252.29 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);zinc is sourced from PubChem (CID 139202285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).