5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin

C52H30F16N4O4 — CID 136745174

About 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin (PubChem CID 136745174) has the molecular formula C52H30F16N4O4 and a molecular weight of 1078.80 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
• PubChem CID: 136745174
• Molecular Formula: C52H30F16N4O4
• Molecular Weight: 1078.80 g/mol
• Exact Mass: 1078.20
• IUPAC Name: 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
• SMILES: CCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCC)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C52H30F16N4O4/c1-5-73-49-41(61)33(53)29(34(54)42(49)62)25-17-9-11-19(69-17)26(30-35(55)43(63)50(74-6-2)44(64)36(30)56)21-13-15-23(71-21)28(32-39(59)47(67)52(76-8-4)48(68)40(32)60)24-16-14-22(72-24)27(20-12-10-18(25)70-20)31-37(57)45(65)51(75-7-3)46(66)38(31)58/h9-16,69,72H,5-8H2,1-4H3/b25-17+,25-18+,26-19+,26-21+,27-20+,27-22+,28-23+,28-24+
• InChIKey: FFKUSXJBSXFRJO-WBYGILQTSA-N
• XLogP: 15.14
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.80
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin (CID 136745174) is 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin is CCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCC)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.

What is the InChIKey of 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin?

The InChIKey is FFKUSXJBSXFRJO-WBYGILQTSA-N. The full InChI is InChI=1S/C52H30F16N4O4/c1-5-73-49-41(61)33(53)29(34(54)42(49)62)25-17-9-11-19(69-17)26(30-35(55)43(63)50(74-6-2)44(64)36(30)56)21-13-15-23(71-21)28(32-39(59)47(67)52(76-8-4)48(68)40(32)60)24-16-14-22(72-24)27(20-12-10-18(25)70-20)31-37(57)45(65)51(75-7-3)46(66)38(31)58/h9-16,69,72H,5-8H2,1-4H3/b25-17+,25-18+,26-19+,26-21+,27-20+,27-22+,28-23+,28-24+.

What are the key properties of 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin has a molecular weight of 1078.80 g/mol, XLogP of 15.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136745174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).