5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin

C37H17F9N4 — CID 162658418

IUPAC5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)cc(F)cc4F)c4ccc([nH]4)c(-c4c(F)cc(F)cc4F)c4ccc2[nH]4)C=C3)c(F)c1
InChIInChI=1S/C37H17F9N4/c38-15-9-18(41)32(19(42)10-15)35-26-3-1-24(47-26)25-2-4-27(48-25)36(33-20(43)11-16(39)12-21(33)44)29-6-8-31(50-29)37(30-7-5-28(35)49-30)34-22(45)13-17(40)14-23(34)46/h1-14,47,49-50H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyBEPQHTQSEWQYPL-QKUKPUCPSA-N
MW688.55 g/mol
LogP10.95
Rot. Bonds3

About 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin

5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 162658418) has the molecular formula C37H17F9N4 and a molecular weight of 688.55 g/mol. Its IUPAC name is 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID162658418
Molecular FormulaC37H17F9N4
Molecular Weight688.55 g/mol
Exact Mass688.13
IUPAC Name5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)cc(F)cc4F)c4ccc([nH]4)c(-c4c(F)cc(F)cc4F)c4ccc2[nH]4)C=C3)c(F)c1
InChIInChI=1S/C37H17F9N4/c38-15-9-18(41)32(19(42)10-15)35-26-3-1-24(47-26)25-2-4-27(48-25)36(33-20(43)11-16(39)12-21(33)44)29-6-8-31(50-29)37(30-7-5-28(35)49-30)34-22(45)13-17(40)14-23(34)46/h1-14,47,49-50H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyBEPQHTQSEWQYPL-QKUKPUCPSA-N
XLogP10.95
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.55
LogP ≤ 510.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin (CID 162658418) is 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin is Fc1cc(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)cc(F)cc4F)c4ccc([nH]4)c(-c4c(F)cc(F)cc4F)c4ccc2[nH]4)C=C3)c(F)c1.
What is the InChIKey of 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is BEPQHTQSEWQYPL-QKUKPUCPSA-N. The full InChI is InChI=1S/C37H17F9N4/c38-15-9-18(41)32(19(42)10-15)35-26-3-1-24(47-26)25-2-4-27(48-25)36(33-20(43)11-16(39)12-21(33)44)29-6-8-31(50-29)37(30-7-5-28(35)49-30)34-22(45)13-17(40)14-23(34)46/h1-14,47,49-50H/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+.
What are the key properties of 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin?
5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin has a molecular weight of 688.55 g/mol, XLogP of 10.95, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,4,6-trifluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 162658418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).