4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile

C38H15F10N5 — CID 136859879

About 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile

4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile (PubChem CID 136859879) has the molecular formula C38H15F10N5 and a molecular weight of 731.55 g/mol. Its IUPAC name is 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile
• PubChem CID: 136859879
• Molecular Formula: C38H15F10N5
• Molecular Weight: 731.55 g/mol
• Exact Mass: 731.12
• IUPAC Name: 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)cc1
• InChI: InChI=1S/C38H15F10N5/c39-29-27(30(40)34(44)37(47)33(29)43)25-20-7-5-16(50-20)17-6-8-21(51-17)26(28-31(41)35(45)38(48)36(46)32(28)42)23-12-10-19(53-23)24(18-9-11-22(25)52-18)15-3-1-14(13-49)2-4-15/h1-12,50,52-53H/b17-16-,24-18-,24-19-,25-20+,25-22+,26-21+,26-23+
• InChIKey: MNIKEWNVEKPIBG-WEDLHJAXSA-N
• XLogP: 10.96
• TPSA: 84.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.55
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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)-22,23-dihydro-21H-corrin-10-yl]benzonitrile?

The IUPAC name of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile (CID 136859879) is 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile.

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

The canonical SMILES for 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile is N#Cc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(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)-22,23-dihydro-21H-corrin-10-yl]benzonitrile?

The InChIKey is MNIKEWNVEKPIBG-WEDLHJAXSA-N. The full InChI is InChI=1S/C38H15F10N5/c39-29-27(30(40)34(44)37(47)33(29)43)25-20-7-5-16(50-20)17-6-8-21(51-17)26(28-31(41)35(45)38(48)36(46)32(28)42)23-12-10-19(53-23)24(18-9-11-22(25)52-18)15-3-1-14(13-49)2-4-15/h1-12,50,52-53H/b17-16-,24-18-,24-19-,25-20+,25-22+,26-21+,26-23+.

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

4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile has a molecular weight of 731.55 g/mol, XLogP of 10.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile is sourced from PubChem (CID 136859879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).