5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin

C50H16F20N4 — CID 137065851

About 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin

5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin (PubChem CID 137065851) has the molecular formula C50H16F20N4 and a molecular weight of 1052.67 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin
• PubChem CID: 137065851
• Molecular Formula: C50H16F20N4
• Molecular Weight: 1052.67 g/mol
• Exact Mass: 1052.11
• IUPAC Name: 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin
• SMILES: Fc1c(F)c(F)c(C2=C3C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)C3=NC(=C(c4c(F)c(F)c(F)c(F)c4F)C4N=C2CC4c2ccccc2)C=C3)c(F)c1F
• InChI: InChI=1S/C50H16F20N4/c51-30-26(31(52)39(60)46(67)38(30)59)22-15-6-7-16(71-15)23(27-32(53)40(61)47(68)41(62)33(27)54)18-10-11-20(73-18)25(29-36(57)44(65)49(70)45(66)37(29)58)50-14(13-4-2-1-3-5-13)12-21(74-50)24(19-9-8-17(22)72-19)28-34(55)42(63)48(69)43(64)35(28)56/h1-11,14,50,71H,12H2
• InChIKey: FJMASWNKQHOFJU-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 52.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.67
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin (CID 137065851) is 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin is Fc1c(F)c(F)c(C2=C3C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)C3=NC(=C(c4c(F)c(F)c(F)c(F)c4F)C4N=C2CC4c2ccccc2)C=C3)c(F)c1F.

What is the InChIKey of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin?

The InChIKey is FJMASWNKQHOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H16F20N4/c51-30-26(31(52)39(60)46(67)38(30)59)22-15-6-7-16(71-15)23(27-32(53)40(61)47(68)41(62)33(27)54)18-10-11-20(73-18)25(29-36(57)44(65)49(70)45(66)37(29)58)50-14(13-4-2-1-3-5-13)12-21(74-50)24(19-9-8-17(22)72-19)28-34(55)42(63)48(69)43(64)35(28)56/h1-11,14,50,71H,12H2.

What are the key properties of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin?

5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin has a molecular weight of 1052.67 g/mol, XLogP of 12.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2-phenyl-1,2,3,23-tetrahydroporphyrin is sourced from PubChem (CID 137065851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).