4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline

C39H19F12N5 — CID 162648266

About 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline

4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline (PubChem CID 162648266) has the molecular formula C39H19F12N5 and a molecular weight of 785.59 g/mol. Its IUPAC name is 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline
• PubChem CID: 162648266
• Molecular Formula: C39H19F12N5
• Molecular Weight: 785.59 g/mol
• Exact Mass: 785.14
• IUPAC Name: 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline
• SMILES: CN(C)c1c(F)c(F)c(-c2c3ccc([nH]3)c(-c3c(F)c(F)cc(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
• InChI: InChI=1S/C39H19F12N5/c1-56(2)39-37(50)35(48)30(36(49)38(39)51)27-23-9-7-21(54-23)25(28-31(44)13(40)11-14(41)32(28)45)19-5-3-17(52-19)18-4-6-20(53-18)26(22-8-10-24(27)55-22)29-33(46)15(42)12-16(43)34(29)47/h3-12,52,54-55H,1-2H3/b18-17-,25-19+,25-21+,26-20+,26-22+,27-23+,27-24+
• InChIKey: KETVULHTKYYQFN-OTRRKTFSSA-N
• XLogP: 11.43
• TPSA: 63.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.59
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline?

The IUPAC name of 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline (CID 162648266) is 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline.

What is the SMILES notation for 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline?

The canonical SMILES for 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline is CN(C)c1c(F)c(F)c(-c2c3ccc([nH]3)c(-c3c(F)c(F)cc(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.

What is the InChIKey of 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline?

The InChIKey is KETVULHTKYYQFN-OTRRKTFSSA-N. The full InChI is InChI=1S/C39H19F12N5/c1-56(2)39-37(50)35(48)30(36(49)38(39)51)27-23-9-7-21(54-23)25(28-31(44)13(40)11-14(41)32(28)45)19-5-3-17(52-19)18-4-6-20(53-18)26(22-8-10-24(27)55-22)29-33(46)15(42)12-16(43)34(29)47/h3-12,52,54-55H,1-2H3/b18-17-,25-19+,25-21+,26-20+,26-22+,27-23+,27-24+.

What are the key properties of 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline?

4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline has a molecular weight of 785.59 g/mol, XLogP of 11.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]-2,3,5,6-tetrafluoro-N,N-dimethylaniline is sourced from PubChem (CID 162648266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).