5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin

C44H26F4N4 — CID 14227551

IUPAC5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin
SMILESFc1cccc(-c2c3nc(c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C44H26F4N4/c45-29-9-1-5-25(21-29)41-33-13-15-35(49-33)42(26-6-2-10-30(46)22-26)37-17-19-39(51-37)44(28-8-4-12-32(48)24-28)40-20-18-38(52-40)43(36-16-14-34(41)50-36)27-7-3-11-31(47)23-27/h1-24,49-50H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyDOEPDUMCRVDMIR-LWQDQPMZSA-N
MW686.71 g/mol
LogP11.88
Rot. Bonds4

About 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin

5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin (PubChem CID 14227551) has the molecular formula C44H26F4N4 and a molecular weight of 686.71 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin
PubChem CID14227551
Molecular FormulaC44H26F4N4
Molecular Weight686.71 g/mol
Exact Mass686.21
IUPAC Name5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin
SMILESFc1cccc(-c2c3nc(c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C44H26F4N4/c45-29-9-1-5-25(21-29)41-33-13-15-35(49-33)42(26-6-2-10-30(46)22-26)37-17-19-39(51-37)44(28-8-4-12-32(48)24-28)40-20-18-38(52-40)43(36-16-14-34(41)50-36)27-7-3-11-31(47)23-27/h1-24,49-50H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyDOEPDUMCRVDMIR-LWQDQPMZSA-N
XLogP11.88
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin (CID 14227551) is 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin is Fc1cccc(-c2c3nc(c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4nc2C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin?
The InChIKey is DOEPDUMCRVDMIR-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H26F4N4/c45-29-9-1-5-25(21-29)41-33-13-15-35(49-33)42(26-6-2-10-30(46)22-26)37-17-19-39(51-37)44(28-8-4-12-32(48)24-28)40-20-18-38(52-40)43(36-16-14-34(41)50-36)27-7-3-11-31(47)23-27/h1-24,49-50H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin?
5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin has a molecular weight of 686.71 g/mol, XLogP of 11.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-fluorophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 14227551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).