5,10,15-tris(4-fluorophenyl)-21H-corrin

C37H21F3N4 — CID 102489054

IUPAC5,10,15-tris(4-fluorophenyl)-21H-corrin
SMILESFc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(F)cc3)=C3/C=CC(=N3)/C(c3ccc(F)cc3)=c3/cc/c([nH]3)=C3\C=CC2=N3)cc1
InChIInChI=1S/C37H21F3N4/c38-24-7-1-21(2-8-24)35-29-15-13-27(41-29)28-14-16-30(42-28)36(22-3-9-25(39)10-4-22)32-18-20-34(44-32)37(33-19-17-31(35)43-33)23-5-11-26(40)12-6-23/h1-20,41H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyQADNTYNXAGUJSX-BXDIYPIMSA-N
MW578.60 g/mol
LogP6.61
Rot. Bonds3

About 5,10,15-tris(4-fluorophenyl)-21H-corrin

5,10,15-tris(4-fluorophenyl)-21H-corrin (PubChem CID 102489054) has the molecular formula C37H21F3N4 and a molecular weight of 578.60 g/mol. Its IUPAC name is 5,10,15-tris(4-fluorophenyl)-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(4-fluorophenyl)-21H-corrin
PubChem CID102489054
Molecular FormulaC37H21F3N4
Molecular Weight578.60 g/mol
Exact Mass578.17
IUPAC Name5,10,15-tris(4-fluorophenyl)-21H-corrin
SMILESFc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(F)cc3)=C3/C=CC(=N3)/C(c3ccc(F)cc3)=c3/cc/c([nH]3)=C3\C=CC2=N3)cc1
InChIInChI=1S/C37H21F3N4/c38-24-7-1-21(2-8-24)35-29-15-13-27(41-29)28-14-16-30(42-28)36(22-3-9-25(39)10-4-22)32-18-20-34(44-32)37(33-19-17-31(35)43-33)23-5-11-26(40)12-6-23/h1-20,41H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyQADNTYNXAGUJSX-BXDIYPIMSA-N
XLogP6.61
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4Z,10Z,15Z,19Z)-5,10,15,20-tetrakis(4-fluorophenyl)-1,9,21,24-tetrahydroporphyrin
CID 118729009
2,7-Bis(2,3,4,5,6-pentafluorophenyl)-12,13-diphenyl-17,18,19-triazatetracyclo[12.2.1.13,6.18,11]nonadeca-1(17),2,4,6(19),7,9,11,13,15-nonaene
CID 101793843
2,3,6,7,11,12,15,16,20,21,24,25-Dodecamethyl-9,18,27-tris(pentafluorophenyl)-29H,31H,33H-hexaphyrin(1.0.1.0.1.0)
CID 136266118
9,18,27-Tris(pentafluorophenyl)trisnaphtho[cde,lmn,uvw]-29H,31H,33H-hexaphyrin(1.0.1.0.1.0)
CID 136266119
25-Methyl-2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,28,29-hexakis-phenyl-26,33,34,35,36,37-hexazahexacyclo[28.2.1.13,6.19,12.114,17.120,23]heptatriaconta-1,3(37),4,6,8,10,12(36),13,15,17,19,21,23,25,27,29,31-heptadecaene
CID 162415867
2,13,24,35-Tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene
CID 162415868
CID 518895
CID 518895
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21H-corrin
CID 50878545
8,10,12,13,15-Pentafluoro-2,3,5,7-tetraphenylporphyrin
CID 66696861
2,3,5,7-Tetrakis(2-fluorophenyl)porphyrin
CID 67905133
5,10,15,20-Tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin
CID 87083152
10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(trifluoromethyl)-21H-corrin
CID 87270445

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-fluorophenyl)-21H-corrin?
The IUPAC name of 5,10,15-tris(4-fluorophenyl)-21H-corrin (CID 102489054) is 5,10,15-tris(4-fluorophenyl)-21H-corrin.
What is the SMILES notation for 5,10,15-tris(4-fluorophenyl)-21H-corrin?
The canonical SMILES for 5,10,15-tris(4-fluorophenyl)-21H-corrin is Fc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(F)cc3)=C3/C=CC(=N3)/C(c3ccc(F)cc3)=c3/cc/c([nH]3)=C3\C=CC2=N3)cc1.
What is the InChIKey of 5,10,15-tris(4-fluorophenyl)-21H-corrin?
The InChIKey is QADNTYNXAGUJSX-BXDIYPIMSA-N. The full InChI is InChI=1S/C37H21F3N4/c38-24-7-1-21(2-8-24)35-29-15-13-27(41-29)28-14-16-30(42-28)36(22-3-9-25(39)10-4-22)32-18-20-34(44-32)37(33-19-17-31(35)43-33)23-5-11-26(40)12-6-23/h1-20,41H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-.
What are the key properties of 5,10,15-tris(4-fluorophenyl)-21H-corrin?
5,10,15-tris(4-fluorophenyl)-21H-corrin has a molecular weight of 578.60 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-fluorophenyl)-21H-corrin is sourced from PubChem (CID 102489054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).