5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin

C37H17F9N4 — CID 136825566

About 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin

5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin (PubChem CID 136825566) has the molecular formula C37H17F9N4 and a molecular weight of 688.55 g/mol. Its IUPAC name is 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

• Compound Name: 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin
• PubChem CID: 136825566
• Molecular Formula: C37H17F9N4
• Molecular Weight: 688.55 g/mol
• Exact Mass: 688.13
• IUPAC Name: 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin
• SMILES: Fc1cc(-c2c3nc(c4ccc([nH]4)c(-c4cc(F)c(F)c(F)c4)c4ccc([nH]4)c(-c4cc(F)c(F)c(F)c4)c4ccc2[nH]4)C=C3)cc(F)c1F
• InChI: InChI=1S/C37H17F9N4/c38-18-9-15(10-19(39)35(18)44)32-26-3-1-24(47-26)25-2-4-27(48-25)33(16-11-20(40)36(45)21(41)12-16)29-6-8-31(50-29)34(30-7-5-28(32)49-30)17-13-22(42)37(46)23(43)14-17/h1-14,47,49-50H/b25-24-,32-26-,32-28-,33-27-,33-29-,34-30-,34-31-
• InChIKey: MDQQVNABNRXSDK-ORFJJSTCSA-N
• XLogP: 10.95
• TPSA: 60.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.55
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin?

The IUPAC name of 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin (CID 136825566) is 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin.

What is the SMILES notation for 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin?

The canonical SMILES for 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin is Fc1cc(-c2c3nc(c4ccc([nH]4)c(-c4cc(F)c(F)c(F)c4)c4ccc([nH]4)c(-c4cc(F)c(F)c(F)c4)c4ccc2[nH]4)C=C3)cc(F)c1F.

What is the InChIKey of 5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin?

The InChIKey is MDQQVNABNRXSDK-ORFJJSTCSA-N. The full InChI is InChI=1S/C37H17F9N4/c38-18-9-15(10-19(39)35(18)44)32-26-3-1-24(47-26)25-2-4-27(48-25)33(16-11-20(40)36(45)21(41)12-16)29-6-8-31(50-29)34(30-7-5-28(32)49-30)17-13-22(42)37(46)23(43)14-17/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(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin?

5,10,15-tris(3,4,5-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(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 136825566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).