5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin

C68H40F16N8+4 — CID 90976602

About 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 90976602) has the molecular formula C68H40F16N8+4 and a molecular weight of 1273.09 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 90976602
• Molecular Formula: C68H40F16N8+4
• Molecular Weight: 1273.09 g/mol
• Exact Mass: 1272.31
• IUPAC Name: 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
• SMILES: C[n+]1ccccc1-c1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(-c4cccc[n+]4C)c(F)c3F)c3ccc([nH]3)C(c3c(F)c(F)c(-c4cccc[n+]4C)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(-c4cccc[n+]4C)c(F)c3F)c3ccc2[nH]3)c(F)c1F
• InChI: InChI=1S/C68H38F16N8/c1-89-25-9-5-13-37(89)45-53(69)61(77)49(62(78)54(45)70)41-29-17-19-31(85-29)42(50-63(79)55(71)46(56(72)64(50)80)38-14-6-10-26-90(38)2)33-21-23-35(87-33)44(52-67(83)59(75)48(60(76)68(52)84)40-16-8-12-28-92(40)4)36-24-22-34(88-36)43(32-20-18-30(41)86-32)51-65(81)57(73)47(58(74)66(51)82)39-15-7-11-27-91(39)3/h5-28H,1-4H3,(H2,85,86,87,88)/q+2/p+2
• InChIKey: DDJJXAJRJWZZRO-UHFFFAOYSA-P
• XLogP: 10.49
• TPSA: 78.68 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.09
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin (CID 90976602) is 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin is C[n+]1ccccc1-c1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(-c4cccc[n+]4C)c(F)c3F)c3ccc([nH]3)C(c3c(F)c(F)c(-c4cccc[n+]4C)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(-c4cccc[n+]4C)c(F)c3F)c3ccc2[nH]3)c(F)c1F.

What is the InChIKey of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?

The InChIKey is DDJJXAJRJWZZRO-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H38F16N8/c1-89-25-9-5-13-37(89)45-53(69)61(77)49(62(78)54(45)70)41-29-17-19-31(85-29)42(50-63(79)55(71)46(56(72)64(50)80)38-14-6-10-26-90(38)2)33-21-23-35(87-33)44(52-67(83)59(75)48(60(76)68(52)84)40-16-8-12-28-92(40)4)36-24-22-34(88-36)43(32-20-18-30(41)86-32)51-65(81)57(73)47(58(74)66(51)82)39-15-7-11-27-91(39)3/h5-28H,1-4H3,(H2,85,86,87,88)/q+2/p+2.

What are the key properties of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?

5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1273.09 g/mol, XLogP of 10.49, 8 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90976602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).