4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline

C45H29F14N5 — CID 135873211

About 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline

4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline (PubChem CID 135873211) has the molecular formula C45H29F14N5 and a molecular weight of 905.73 g/mol. Its IUPAC name is 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline.

Molecular Properties

• Compound Name: 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline
• PubChem CID: 135873211
• Molecular Formula: C45H29F14N5
• Molecular Weight: 905.73 g/mol
• Exact Mass: 905.22
• IUPAC Name: 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline
• SMILES: CCCCCCCCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F
• InChI: InChI=1S/C45H29F14N5/c1-2-3-4-5-6-7-16-60-45-43(58)35(50)30(36(51)44(45)59)26-20-11-9-18(62-20)17-8-10-19(61-17)25(28-31(46)37(52)41(56)38(53)32(28)47)21-12-14-23(63-21)27(24-15-13-22(26)64-24)29-33(48)39(54)42(57)40(55)34(29)49/h8-15,60-63H,2-7,16H2,1H3/b18-17-,25-19+,25-21+,26-20+,26-22+,27-23+,27-24+
• InChIKey: QCWPGVSNAKOPTD-OTRRKTFSSA-N
• XLogP: 14.42
• TPSA: 72.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.73
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline?

The IUPAC name of 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline (CID 135873211) is 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline.

What is the SMILES notation for 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline?

The canonical SMILES for 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline is CCCCCCCCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F.

What is the InChIKey of 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline?

The InChIKey is QCWPGVSNAKOPTD-OTRRKTFSSA-N. The full InChI is InChI=1S/C45H29F14N5/c1-2-3-4-5-6-7-16-60-45-43(58)35(50)30(36(51)44(45)59)26-20-11-9-18(62-20)17-8-10-19(61-17)25(28-31(46)37(52)41(56)38(53)32(28)47)21-12-14-23(63-21)27(24-15-13-22(26)64-24)29-33(48)39(54)42(57)40(55)34(29)49/h8-15,60-63H,2-7,16H2,1H3/b18-17-,25-19+,25-21+,26-20+,26-22+,27-23+,27-24+.

What are the key properties of 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline?

4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline has a molecular weight of 905.73 g/mol, XLogP of 14.42, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline is sourced from PubChem (CID 135873211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).