[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate

C56H28F15N5O2 — CID 137252079

About [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate

[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate (PubChem CID 137252079) has the molecular formula C56H28F15N5O2 and a molecular weight of 1087.84 g/mol. Its IUPAC name is [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate.

Molecular Properties

• Compound Name: [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate
• PubChem CID: 137252079
• Molecular Formula: C56H28F15N5O2
• Molecular Weight: 1087.84 g/mol
• Exact Mass: 1087.20
• IUPAC Name: [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate
• SMILES: CN1CCCC1c1ccc(C(=O)Oc2ccc(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
• InChI: InChI=1S/C56H28F15N5O2/c1-76-20-2-3-33(76)21-4-6-23(7-5-21)56(77)78-24-10-8-22(9-11-24)34-25-12-14-27(72-25)35(38-41(57)47(63)53(69)48(64)42(38)58)29-16-18-31(74-29)37(40-45(61)51(67)55(71)52(68)46(40)62)32-19-17-30(75-32)36(28-15-13-26(34)73-28)39-43(59)49(65)54(70)50(66)44(39)60/h4-19,33,72,75H,2-3,20H2,1H3/b34-25-,34-26-,35-27+,35-29+,36-28+,36-30+,37-31+,37-32+
• InChIKey: MFWVMNYFKJOROR-KHYOPNBCSA-N
• XLogP: 15.40
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.84
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate?

The IUPAC name of [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate (CID 137252079) is [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate.

What is the SMILES notation for [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate?

The canonical SMILES for [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate is CN1CCCC1c1ccc(C(=O)Oc2ccc(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.

What is the InChIKey of [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate?

The InChIKey is MFWVMNYFKJOROR-KHYOPNBCSA-N. The full InChI is InChI=1S/C56H28F15N5O2/c1-76-20-2-3-33(76)21-4-6-23(7-5-21)56(77)78-24-10-8-22(9-11-24)34-25-12-14-27(72-25)35(38-41(57)47(63)53(69)48(64)42(38)58)29-16-18-31(74-29)37(40-45(61)51(67)55(71)52(68)46(40)62)32-19-17-30(75-32)36(28-15-13-26(34)73-28)39-43(59)49(65)54(70)50(66)44(39)60/h4-19,33,72,75H,2-3,20H2,1H3/b34-25-,34-26-,35-27+,35-29+,36-28+,36-30+,37-31+,37-32+.

What are the key properties of [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate?

[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate has a molecular weight of 1087.84 g/mol, XLogP of 15.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] 4-(1-methylpyrrolidin-2-yl)benzoate is sourced from PubChem (CID 137252079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).