2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin

C50H27F5N4 — CID 175371887

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin
SMILESFc1c(F)c(F)c(C2=C(c3ccccc3)/C3=C(\c4ccccc4)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C(c2ccccc2)=C4c2ccccc2)c(F)c1F
InChIInChI=1S/C50H27F5N4/c51-44-43(45(52)47(54)48(55)46(44)53)42-37-27-35-24-22-33(57-35)25-32-21-23-34(56-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)49(58-36)41(31-19-11-4-12-20-31)50(59-37)40(42)30-17-9-3-10-18-30/h1-27H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,49-41-,50-41-
InChIKeyVESMUIQPHOPRNQ-BQHUIEIOSA-N
MW778.78 g/mol
LogP11.91
Rot. Bonds5

About 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin

2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin (PubChem CID 175371887) has the molecular formula C50H27F5N4 and a molecular weight of 778.78 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin
PubChem CID175371887
Molecular FormulaC50H27F5N4
Molecular Weight778.78 g/mol
Exact Mass778.22
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin
SMILESFc1c(F)c(F)c(C2=C(c3ccccc3)/C3=C(\c4ccccc4)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C(c2ccccc2)=C4c2ccccc2)c(F)c1F
InChIInChI=1S/C50H27F5N4/c51-44-43(45(52)47(54)48(55)46(44)53)42-37-27-35-24-22-33(57-35)25-32-21-23-34(56-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)49(58-36)41(31-19-11-4-12-20-31)50(59-37)40(42)30-17-9-3-10-18-30/h1-27H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,49-41-,50-41-
InChIKeyVESMUIQPHOPRNQ-BQHUIEIOSA-N
XLogP11.91
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin (CID 175371887) is 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin is Fc1c(F)c(F)c(C2=C(c3ccccc3)/C3=C(\c4ccccc4)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C(c2ccccc2)=C4c2ccccc2)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin?
The InChIKey is VESMUIQPHOPRNQ-BQHUIEIOSA-N. The full InChI is InChI=1S/C50H27F5N4/c51-44-43(45(52)47(54)48(55)46(44)53)42-37-27-35-24-22-33(57-35)25-32-21-23-34(56-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)49(58-36)41(31-19-11-4-12-20-31)50(59-37)40(42)30-17-9-3-10-18-30/h1-27H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,49-41-,50-41-.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin?
2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin has a molecular weight of 778.78 g/mol, XLogP of 11.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin is sourced from PubChem (CID 175371887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).