4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline

C37H17F10N5 — CID 102436825

About 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline

4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline (PubChem CID 102436825) has the molecular formula C37H17F10N5 and a molecular weight of 721.56 g/mol. Its IUPAC name is 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline.

Molecular Properties

• Compound Name: 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
• PubChem CID: 102436825
• Molecular Formula: C37H17F10N5
• Molecular Weight: 721.56 g/mol
• Exact Mass: 721.13
• IUPAC Name: 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
• SMILES: Nc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)cc1
• InChI: InChI=1S/C37H17F10N5/c38-28-26(29(39)33(43)36(46)32(28)42)24-19-7-5-15(49-19)16-6-8-20(50-16)25(27-30(40)34(44)37(47)35(45)31(27)41)22-12-10-18(52-22)23(17-9-11-21(24)51-17)13-1-3-14(48)4-2-13/h1-12,49-51H,48H2/b16-15-,23-17-,23-18-,24-19+,24-21+,25-20+,25-22+
• InChIKey: XMHUXSNMUWPWRU-SZJGTTMVSA-N
• XLogP: 10.67
• TPSA: 86.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.56
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline?

The IUPAC name of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline (CID 102436825) is 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline.

What is the SMILES notation for 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline?

The canonical SMILES for 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline is Nc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)cc1.

What is the InChIKey of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline?

The InChIKey is XMHUXSNMUWPWRU-SZJGTTMVSA-N. The full InChI is InChI=1S/C37H17F10N5/c38-28-26(29(39)33(43)36(46)32(28)42)24-19-7-5-15(49-19)16-6-8-20(50-16)25(27-30(40)34(44)37(47)35(45)31(27)41)22-12-10-18(52-22)23(17-9-11-21(24)51-17)13-1-3-14(48)4-2-13/h1-12,49-51H,48H2/b16-15-,23-17-,23-18-,24-19+,24-21+,25-20+,25-22+.

What are the key properties of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline?

4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline has a molecular weight of 721.56 g/mol, XLogP of 10.67, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline is sourced from PubChem (CID 102436825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).