4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid

C51H15F19N4O2S — CID 136711145

About 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid

4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid (PubChem CID 136711145) has the molecular formula C51H15F19N4O2S and a molecular weight of 1108.74 g/mol. Its IUPAC name is 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid
• PubChem CID: 136711145
• Molecular Formula: C51H15F19N4O2S
• Molecular Weight: 1108.74 g/mol
• Exact Mass: 1108.06
• IUPAC Name: 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid
• SMILES: O=C(O)c1ccc(Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1
• InChI: InChI=1S/C51H15F19N4O2S/c52-31-27(32(53)40(61)45(66)39(31)60)23-15-5-7-17(71-15)24(28-33(54)41(62)46(67)42(63)34(28)55)19-9-11-21(73-19)26(30-37(58)48(69)50(49(70)38(30)59)77-14-3-1-13(2-4-14)51(75)76)22-12-10-20(74-22)25(18-8-6-16(23)72-18)29-35(56)43(64)47(68)44(65)36(29)57/h1-12,71,74H,(H,75,76)/b23-15+,23-16+,24-17+,24-19+,25-18+,25-20+,26-21+,26-22+
• InChIKey: MSJLDAZEDFCLKG-MDJQRXALSA-N
• XLogP: 15.82
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.74
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid?

The IUPAC name of 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid (CID 136711145) is 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid.

What is the SMILES notation for 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid?

The canonical SMILES for 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid is O=C(O)c1ccc(Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1.

What is the InChIKey of 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid?

The InChIKey is MSJLDAZEDFCLKG-MDJQRXALSA-N. The full InChI is InChI=1S/C51H15F19N4O2S/c52-31-27(32(53)40(61)45(66)39(31)60)23-15-5-7-17(71-15)24(28-33(54)41(62)46(67)42(63)34(28)55)19-9-11-21(73-19)26(30-37(58)48(69)50(49(70)38(30)59)77-14-3-1-13(2-4-14)51(75)76)22-12-10-20(74-22)25(18-8-6-16(23)72-18)29-35(56)43(64)47(68)44(65)36(29)57/h1-12,71,74H,(H,75,76)/b23-15+,23-16+,24-17+,24-19+,25-18+,25-20+,26-21+,26-22+.

What are the key properties of 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid?

4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid has a molecular weight of 1108.74 g/mol, XLogP of 15.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 136711145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).