3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol

C52H36F16N8O2 — CID 166956099

About 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol

3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol (PubChem CID 166956099) has the molecular formula C52H36F16N8O2 and a molecular weight of 1108.88 g/mol. Its IUPAC name is 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol
• PubChem CID: 166956099
• Molecular Formula: C52H36F16N8O2
• Molecular Weight: 1108.88 g/mol
• Exact Mass: 1108.27
• IUPAC Name: 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol
• SMILES: CCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4ccc([nH]4)c(C4=C(F)C(F)C(NC)C(F)=C4F)c4nc(c(-c5c(F)c(F)c(NCCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C52H36F16N8O2/c1-3-70-50-43(63)35(55)30(36(56)44(50)64)26-19-9-11-22(75-19)27(31-37(57)45(65)51(46(66)38(31)58)71-13-4-15-77)21-7-5-17(73-21)25(29-33(53)41(61)49(69-2)42(62)34(29)54)18-6-8-23(74-18)28(24-12-10-20(26)76-24)32-39(59)47(67)52(72-14-16-78)48(68)40(32)60/h5-12,41,49,69-72,74-75,77-78H,3-4,13-16H2,1-2H3/b25-17+,25-18+,26-19+,26-20+,27-21+,27-22+,28-23+,28-24+
• InChIKey: ICHWDHNCULPBAG-SKASGEELSA-N
• XLogP: 12.73
• TPSA: 145.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.88
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol?

The IUPAC name of 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol (CID 166956099) is 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol.

What is the SMILES notation for 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol?

The canonical SMILES for 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol is CCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4ccc([nH]4)c(C4=C(F)C(F)C(NC)C(F)=C4F)c4nc(c(-c5c(F)c(F)c(NCCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.

What is the InChIKey of 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol?

The InChIKey is ICHWDHNCULPBAG-SKASGEELSA-N. The full InChI is InChI=1S/C52H36F16N8O2/c1-3-70-50-43(63)35(55)30(36(56)44(50)64)26-19-9-11-22(75-19)27(31-37(57)45(65)51(46(66)38(31)58)71-13-4-15-77)21-7-5-17(73-21)25(29-33(53)41(61)49(69-2)42(62)34(29)54)18-6-8-23(74-18)28(24-12-10-20(26)76-24)32-39(59)47(67)52(72-14-16-78)48(68)40(32)60/h5-12,41,49,69-72,74-75,77-78H,3-4,13-16H2,1-2H3/b25-17+,25-18+,26-19+,26-20+,27-21+,27-22+,28-23+,28-24+.

What are the key properties of 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol?

3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol has a molecular weight of 1108.88 g/mol, XLogP of 12.73, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[20-[4-(ethylamino)-2,3,5,6-tetrafluorophenyl]-15-[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-10-[2,3,5,6-tetrafluoro-4-(methylamino)cyclohexa-1,5-dien-1-yl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propan-1-ol is sourced from PubChem (CID 166956099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).