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

C60H46F16N4O4 — CID 136745176

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

5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin (PubChem CID 136745176) has the molecular formula C60H46F16N4O4 and a molecular weight of 1191.02 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
• PubChem CID: 136745176
• Molecular Formula: C60H46F16N4O4
• Molecular Weight: 1191.02 g/mol
• Exact Mass: 1190.33
• IUPAC Name: 5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
• SMILES: CCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCCCC)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCC)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCCCC)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C60H46F16N4O4/c1-5-9-21-81-57-49(69)41(61)37(42(62)50(57)70)33-25-13-15-27(77-25)34(38-43(63)51(71)58(52(72)44(38)64)82-22-10-6-2)29-17-19-31(79-29)36(40-47(67)55(75)60(56(76)48(40)68)84-24-12-8-4)32-20-18-30(80-32)35(28-16-14-26(33)78-28)39-45(65)53(73)59(54(74)46(39)66)83-23-11-7-3/h13-20,77,80H,5-12,21-24H2,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+
• InChIKey: PBAPCOVUXLKHBB-KRQUYQEWSA-N
• XLogP: 18.26
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.02
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin (CID 136745176) is 5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin.

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

The canonical SMILES for 5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin is CCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCCCC)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCC)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCCCC)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.

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

The InChIKey is PBAPCOVUXLKHBB-KRQUYQEWSA-N. The full InChI is InChI=1S/C60H46F16N4O4/c1-5-9-21-81-57-49(69)41(61)37(42(62)50(57)70)33-25-13-15-27(77-25)34(38-43(63)51(71)58(52(72)44(38)64)82-22-10-6-2)29-17-19-31(79-29)36(40-47(67)55(75)60(56(76)48(40)68)84-24-12-8-4)32-20-18-30(80-32)35(28-16-14-26(33)78-28)39-45(65)53(73)59(54(74)46(39)66)83-23-11-7-3/h13-20,77,80H,5-12,21-24H2,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+.

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

5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin has a molecular weight of 1191.02 g/mol, XLogP of 18.26, 20 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-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136745176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).