5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin

C37H17F9N4 — CID 162650361

IUPAC5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4cc(F)cc(F)c4F)c4ccc([nH]4)c(-c4cc(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c1
InChIInChI=1S/C37H17F9N4/c38-15-9-18(35(44)21(41)12-15)32-26-3-1-24(47-26)25-2-4-27(48-25)33(19-10-16(39)13-22(42)36(19)45)29-6-8-31(50-29)34(30-7-5-28(32)49-30)20-11-17(40)14-23(43)37(20)46/h1-14,47,49-50H/b25-24-,32-26-,32-28-,33-27-,33-29-,34-30-,34-31-
InChIKeyCKGUJYBXHRQEDI-ORFJJSTCSA-N
MW688.55 g/mol
LogP10.95
Rot. Bonds3

About 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin

5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 162650361) has the molecular formula C37H17F9N4 and a molecular weight of 688.55 g/mol. Its IUPAC name is 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin
PubChem CID162650361
Molecular FormulaC37H17F9N4
Molecular Weight688.55 g/mol
Exact Mass688.13
IUPAC Name5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin
SMILESFc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4cc(F)cc(F)c4F)c4ccc([nH]4)c(-c4cc(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c1
InChIInChI=1S/C37H17F9N4/c38-15-9-18(35(44)21(41)12-15)32-26-3-1-24(47-26)25-2-4-27(48-25)33(19-10-16(39)13-22(42)36(19)45)29-6-8-31(50-29)34(30-7-5-28(32)49-30)20-11-17(40)14-23(43)37(20)46/h1-14,47,49-50H/b25-24-,32-26-,32-28-,33-27-,33-29-,34-30-,34-31-
InChIKeyCKGUJYBXHRQEDI-ORFJJSTCSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin (CID 162650361) is 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin is Fc1cc(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4cc(F)cc(F)c4F)c4ccc([nH]4)c(-c4cc(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c1.
What is the InChIKey of 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin?
The InChIKey is CKGUJYBXHRQEDI-ORFJJSTCSA-N. The full InChI is InChI=1S/C37H17F9N4/c38-15-9-18(35(44)21(41)12-15)32-26-3-1-24(47-26)25-2-4-27(48-25)33(19-10-16(39)13-22(42)36(19)45)29-6-8-31(50-29)34(30-7-5-28(32)49-30)20-11-17(40)14-23(43)37(20)46/h1-14,47,49-50H/b25-24-,32-26-,32-28-,33-27-,33-29-,34-30-,34-31-.
What are the key properties of 5,10,15-tris(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin?
5,10,15-tris(2,3,5-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(2,3,5-trifluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 162650361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).