2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline

C56H29F10N5 — CID 137251512

About 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline

2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline (PubChem CID 137251512) has the molecular formula C56H29F10N5 and a molecular weight of 961.86 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline
• PubChem CID: 137251512
• Molecular Formula: C56H29F10N5
• Molecular Weight: 961.86 g/mol
• Exact Mass: 961.23
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline
• SMILES: Fc1c(F)c(F)c(N(c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C56H29F10N5/c57-45-47(59)51(63)55(52(64)48(45)60)71(56-53(65)49(61)46(58)50(62)54(56)66)32-18-16-31(17-19-32)44-39-26-24-37(69-39)42(29-12-6-2-7-13-29)35-22-20-33(67-35)41(28-10-4-1-5-11-28)34-21-23-36(68-34)43(30-14-8-3-9-15-30)38-25-27-40(44)70-38/h1-27,67,70H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: BHDOFMVVIQSNLS-LWQDQPMZSA-N
• XLogP: 16.18
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.86
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline (CID 137251512) is 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline is Fc1c(F)c(F)c(N(c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline?

The InChIKey is BHDOFMVVIQSNLS-LWQDQPMZSA-N. The full InChI is InChI=1S/C56H29F10N5/c57-45-47(59)51(63)55(52(64)48(45)60)71(56-53(65)49(61)46(58)50(62)54(56)66)32-18-16-31(17-19-32)44-39-26-24-37(69-39)42(29-12-6-2-7-13-29)35-22-20-33(67-35)41(28-10-4-1-5-11-28)34-21-23-36(68-34)43(30-14-8-3-9-15-30)38-25-27-40(44)70-38/h1-27,67,70H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.

What are the key properties of 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline?

2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline has a molecular weight of 961.86 g/mol, XLogP of 16.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline is sourced from PubChem (CID 137251512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).