5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide

C44H31F5I3N7 — CID 135482048

IUPAC5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
InChIInChI=1S/C44H30F5N7.3HI/c1-54-18-12-24(13-19-54)35-27-4-6-29(50-27)36(25-14-20-55(2)21-15-25)31-8-10-33(52-31)38(39-40(45)42(47)44(49)43(48)41(39)46)34-11-9-32(53-34)37(30-7-5-28(35)51-30)26-16-22-56(3)23-17-26;;;/h4-23H,1-3H3,(H,50,51,52,53);3*1H/q+2;;;/p-2/b35-27-,35-28-,36-29-,36-31-,37-30-,37-32-,38-33+,38-34+;;;
InChIKeyMNCBKODAUJPODP-HUFQUOEXSA-L
MW1133.48 g/mol
LogP-0.50
Rot. Bonds4

About 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide (PubChem CID 135482048) has the molecular formula C44H31F5I3N7 and a molecular weight of 1133.48 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide.

Molecular Properties

Compound Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide
PubChem CID135482048
Molecular FormulaC44H31F5I3N7
Molecular Weight1133.48 g/mol
Exact Mass1132.97
IUPAC Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
InChIInChI=1S/C44H30F5N7.3HI/c1-54-18-12-24(13-19-54)35-27-4-6-29(50-27)36(25-14-20-55(2)21-15-25)31-8-10-33(52-31)38(39-40(45)42(47)44(49)43(48)41(39)46)34-11-9-32(53-34)37(30-7-5-28(35)51-30)26-16-22-56(3)23-17-26;;;/h4-23H,1-3H3,(H,50,51,52,53);3*1H/q+2;;;/p-2/b35-27-,35-28-,36-29-,36-31-,37-30-,37-32-,38-33+,38-34+;;;
InChIKeyMNCBKODAUJPODP-HUFQUOEXSA-L
XLogP-0.50
TPSA69.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001133.48
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide?
The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide (CID 135482048) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide.
What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide?
The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].
What is the InChIKey of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide?
The InChIKey is MNCBKODAUJPODP-HUFQUOEXSA-L. The full InChI is InChI=1S/C44H30F5N7.3HI/c1-54-18-12-24(13-19-54)35-27-4-6-29(50-27)36(25-14-20-55(2)21-15-25)31-8-10-33(52-31)38(39-40(45)42(47)44(49)43(48)41(39)46)34-11-9-32(53-34)37(30-7-5-28(35)51-30)26-16-22-56(3)23-17-26;;;/h4-23H,1-3H3,(H,50,51,52,53);3*1H/q+2;;;/p-2/b35-27-,35-28-,36-29-,36-31-,37-30-,37-32-,38-33+,38-34+;;;.
What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide?
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide has a molecular weight of 1133.48 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin triiodide is sourced from PubChem (CID 135482048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).