2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin

C44H20F8N4 — CID 87923894

IUPAC2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin
SMILESFC1=C(F)/C2=C(\F)C3=N/C(=C(/F)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/F)C1=N2)C(F)=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C(F)=C3F
InChIInChI=1S/C44H20F8N4/c45-29-27(23-17-9-3-10-18-23)38-28(24-19-11-4-12-20-24)37-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)39(53-37)34(50)41-30(46)31(47)43(55-41)36(52)44-33(49)32(48)42(56-44)35(51)40(29)54-38/h1-20H/b37-28-,38-28-,39-34+,40-35+,41-34+,42-35+,43-36+,44-36+
InChIKeyFBRCYSGJGKKHBG-BJZMEIEDSA-N
MW756.66 g/mol
LogP12.07
Rot. Bonds4

About 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin

2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin (PubChem CID 87923894) has the molecular formula C44H20F8N4 and a molecular weight of 756.66 g/mol. Its IUPAC name is 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin.

Molecular Properties

Compound Name2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin
PubChem CID87923894
Molecular FormulaC44H20F8N4
Molecular Weight756.66 g/mol
Exact Mass756.16
IUPAC Name2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin
SMILESFC1=C(F)/C2=C(\F)C3=N/C(=C(/F)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/F)C1=N2)C(F)=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C(F)=C3F
InChIInChI=1S/C44H20F8N4/c45-29-27(23-17-9-3-10-18-23)38-28(24-19-11-4-12-20-24)37-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)39(53-37)34(50)41-30(46)31(47)43(55-41)36(52)44-33(49)32(48)42(56-44)35(51)40(29)54-38/h1-20H/b37-28-,38-28-,39-34+,40-35+,41-34+,42-35+,43-36+,44-36+
InChIKeyFBRCYSGJGKKHBG-BJZMEIEDSA-N
XLogP12.07
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.66
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin?
The IUPAC name of 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin (CID 87923894) is 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin.
What is the SMILES notation for 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin?
The canonical SMILES for 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin is FC1=C(F)/C2=C(\F)C3=N/C(=C(/F)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/F)C1=N2)C(F)=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C(F)=C3F.
What is the InChIKey of 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin?
The InChIKey is FBRCYSGJGKKHBG-BJZMEIEDSA-N. The full InChI is InChI=1S/C44H20F8N4/c45-29-27(23-17-9-3-10-18-23)38-28(24-19-11-4-12-20-24)37-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)39(53-37)34(50)41-30(46)31(47)43(55-41)36(52)44-33(49)32(48)42(56-44)35(51)40(29)54-38/h1-20H/b37-28-,38-28-,39-34+,40-35+,41-34+,42-35+,43-36+,44-36+.
What are the key properties of 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin?
2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin has a molecular weight of 756.66 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,8,10,12,20-octafluoro-13,15,17,18-tetraphenylporphyrin is sourced from PubChem (CID 87923894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).