7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin

C44H25F5N4 — CID 90150567

IUPAC7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin
SMILESFC1=C(F)c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3c(F)c(F)c(c2-c2ccccc2)n3F)C=C1
InChIInChI=1S/C44H25F5N4/c45-37-38(46)42-36(28-19-11-4-12-20-28)44-40(48)39(47)43(53(44)49)35(27-17-9-3-10-18-27)32-24-22-30(51-32)33(25-13-5-1-6-14-25)29-21-23-31(50-29)34(41(37)52-42)26-15-7-2-8-16-26/h1-24,50H/b33-29-,33-30-,34-31-,35-32-,41-34-,42-36-,43-35-,44-36-
InChIKeyIXLQKPLNAFFCJV-ONHPUAGFSA-N
MW704.70 g/mol
LogP12.40
Rot. Bonds4

About 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin

7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin (PubChem CID 90150567) has the molecular formula C44H25F5N4 and a molecular weight of 704.70 g/mol. Its IUPAC name is 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin.

Molecular Properties

Compound Name7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin
PubChem CID90150567
Molecular FormulaC44H25F5N4
Molecular Weight704.70 g/mol
Exact Mass704.20
IUPAC Name7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin
SMILESFC1=C(F)c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3c(F)c(F)c(c2-c2ccccc2)n3F)C=C1
InChIInChI=1S/C44H25F5N4/c45-37-38(46)42-36(28-19-11-4-12-20-28)44-40(48)39(47)43(53(44)49)35(27-17-9-3-10-18-27)32-24-22-30(51-32)33(25-13-5-1-6-14-25)29-21-23-31(50-29)34(41(37)52-42)26-15-7-2-8-16-26/h1-24,50H/b33-29-,33-30-,34-31-,35-32-,41-34-,42-36-,43-35-,44-36-
InChIKeyIXLQKPLNAFFCJV-ONHPUAGFSA-N
XLogP12.40
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin?
The IUPAC name of 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin (CID 90150567) is 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin.
What is the SMILES notation for 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin?
The canonical SMILES for 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin is FC1=C(F)c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3c(F)c(F)c(c2-c2ccccc2)n3F)C=C1.
What is the InChIKey of 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin?
The InChIKey is IXLQKPLNAFFCJV-ONHPUAGFSA-N. The full InChI is InChI=1S/C44H25F5N4/c45-37-38(46)42-36(28-19-11-4-12-20-28)44-40(48)39(47)43(53(44)49)35(27-17-9-3-10-18-27)32-24-22-30(51-32)33(25-13-5-1-6-14-25)29-21-23-31(50-29)34(41(37)52-42)26-15-7-2-8-16-26/h1-24,50H/b33-29-,33-30-,34-31-,35-32-,41-34-,42-36-,43-35-,44-36-.
What are the key properties of 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin?
7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin has a molecular weight of 704.70 g/mol, XLogP of 12.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,12,13,23-pentafluoro-5,10,15,20-tetraphenyl-21H-porphyrin is sourced from PubChem (CID 90150567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).