5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin

C44H22Cl4F4N4 — CID 135530179

IUPAC5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin
SMILESFc1cccc(Cl)c1-c1c2nc(c(-c3c(F)cccc3Cl)c3ccc([nH]3)c(-c3c(F)cccc3Cl)c3nc(c(-c4c(F)cccc4Cl)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H22Cl4F4N4/c45-21-5-1-9-25(49)37(21)41-29-13-15-31(53-29)42(38-22(46)6-2-10-26(38)50)33-17-19-35(55-33)44(40-24(48)8-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-23(47)7-3-11-27(39)51/h1-20,53,56H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyQNPJMSKJUBRGKT-DSIMAETFSA-N
MW824.49 g/mol
LogP14.49
Rot. Bonds4

About 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin (PubChem CID 135530179) has the molecular formula C44H22Cl4F4N4 and a molecular weight of 824.49 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin
PubChem CID135530179
Molecular FormulaC44H22Cl4F4N4
Molecular Weight824.49 g/mol
Exact Mass822.05
IUPAC Name5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin
SMILESFc1cccc(Cl)c1-c1c2nc(c(-c3c(F)cccc3Cl)c3ccc([nH]3)c(-c3c(F)cccc3Cl)c3nc(c(-c4c(F)cccc4Cl)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H22Cl4F4N4/c45-21-5-1-9-25(49)37(21)41-29-13-15-31(53-29)42(38-22(46)6-2-10-26(38)50)33-17-19-35(55-33)44(40-24(48)8-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-23(47)7-3-11-27(39)51/h1-20,53,56H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyQNPJMSKJUBRGKT-DSIMAETFSA-N
XLogP14.49
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.49
LogP ≤ 514.49
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(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin (CID 135530179) is 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin is Fc1cccc(Cl)c1-c1c2nc(c(-c3c(F)cccc3Cl)c3ccc([nH]3)c(-c3c(F)cccc3Cl)c3nc(c(-c4c(F)cccc4Cl)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin?
The InChIKey is QNPJMSKJUBRGKT-DSIMAETFSA-N. The full InChI is InChI=1S/C44H22Cl4F4N4/c45-21-5-1-9-25(49)37(21)41-29-13-15-31(53-29)42(38-22(46)6-2-10-26(38)50)33-17-19-35(55-33)44(40-24(48)8-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-23(47)7-3-11-27(39)51/h1-20,53,56H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+.
What are the key properties of 5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin has a molecular weight of 824.49 g/mol, XLogP of 14.49, 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(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135530179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).