[2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate

C64H50F4N4O8 — CID 172809110

IUPAC[2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate
SMILESCC(F)=CCC(=O)Oc1ccccc1-c1c2nc(c(-c3ccccc3OC(=O)CC=C(C)F)c3ccc([nH]3)c(-c3ccccc3OC(=O)CC=C(C)F)c3nc(c(-c4ccccc4OC(=O)CC=C(C)F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C64H50F4N4O8/c1-37(65)21-33-57(73)77-53-17-9-5-13-41(53)61-45-25-27-47(69-45)62(42-14-6-10-18-54(42)78-58(74)34-22-38(2)66)49-29-31-51(71-49)64(44-16-8-12-20-56(44)80-60(76)36-24-40(4)68)52-32-30-50(72-52)63(48-28-26-46(61)70-48)43-15-7-11-19-55(43)79-59(75)35-23-39(3)67/h5-32,69,72H,33-36H2,1-4H3/b37-21?,38-22?,39-23?,40-24?,61-45-,61-46-,62-47-,62-49-,63-48-,63-50-,64-51-,64-52-
InChIKeyRXPBAGIAJFGCPP-BDRDHAJZSA-N
MW1079.12 g/mol
LogP16.00
Rot. Bonds16

About [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate

[2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate (PubChem CID 172809110) has the molecular formula C64H50F4N4O8 and a molecular weight of 1079.12 g/mol. Its IUPAC name is [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate.

Molecular Properties

Compound Name[2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate
PubChem CID172809110
Molecular FormulaC64H50F4N4O8
Molecular Weight1079.12 g/mol
Exact Mass1078.36
IUPAC Name[2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate
SMILESCC(F)=CCC(=O)Oc1ccccc1-c1c2nc(c(-c3ccccc3OC(=O)CC=C(C)F)c3ccc([nH]3)c(-c3ccccc3OC(=O)CC=C(C)F)c3nc(c(-c4ccccc4OC(=O)CC=C(C)F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C64H50F4N4O8/c1-37(65)21-33-57(73)77-53-17-9-5-13-41(53)61-45-25-27-47(69-45)62(42-14-6-10-18-54(42)78-58(74)34-22-38(2)66)49-29-31-51(71-49)64(44-16-8-12-20-56(44)80-60(76)36-24-40(4)68)52-32-30-50(72-52)63(48-28-26-46(61)70-48)43-15-7-11-19-55(43)79-59(75)35-23-39(3)67/h5-32,69,72H,33-36H2,1-4H3/b37-21?,38-22?,39-23?,40-24?,61-45-,61-46-,62-47-,62-49-,63-48-,63-50-,64-51-,64-52-
InChIKeyRXPBAGIAJFGCPP-BDRDHAJZSA-N
XLogP16.00
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.12
LogP ≤ 516.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate?
The IUPAC name of [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate (CID 172809110) is [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate.
What is the SMILES notation for [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate?
The canonical SMILES for [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate is CC(F)=CCC(=O)Oc1ccccc1-c1c2nc(c(-c3ccccc3OC(=O)CC=C(C)F)c3ccc([nH]3)c(-c3ccccc3OC(=O)CC=C(C)F)c3nc(c(-c4ccccc4OC(=O)CC=C(C)F)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate?
The InChIKey is RXPBAGIAJFGCPP-BDRDHAJZSA-N. The full InChI is InChI=1S/C64H50F4N4O8/c1-37(65)21-33-57(73)77-53-17-9-5-13-41(53)61-45-25-27-47(69-45)62(42-14-6-10-18-54(42)78-58(74)34-22-38(2)66)49-29-31-51(71-49)64(44-16-8-12-20-56(44)80-60(76)36-24-40(4)68)52-32-30-50(72-52)63(48-28-26-46(61)70-48)43-15-7-11-19-55(43)79-59(75)35-23-39(3)67/h5-32,69,72H,33-36H2,1-4H3/b37-21?,38-22?,39-23?,40-24?,61-45-,61-46-,62-47-,62-49-,63-48-,63-50-,64-51-,64-52-.
What are the key properties of [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate?
[2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate has a molecular weight of 1079.12 g/mol, XLogP of 16.00, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[10,15,20-tris[2-(4-fluoropent-3-enoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-fluoropent-3-enoate is sourced from PubChem (CID 172809110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).