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

C53H20F15N5O — CID 137275788

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

4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide (PubChem CID 137275788) has the molecular formula C53H20F15N5O and a molecular weight of 1027.75 g/mol. Its IUPAC name is 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide
• PubChem CID: 137275788
• Molecular Formula: C53H20F15N5O
• Molecular Weight: 1027.75 g/mol
• Exact Mass: 1027.14
• IUPAC Name: 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide
• SMILES: NC(=O)c1ccc(C#Cc2ccc(-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)cc2)cc1
• InChI: InChI=1S/C53H20F15N5O/c54-38-35(39(55)45(61)50(66)44(38)60)32-25-13-11-23(70-25)31(21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)53(69)74)24-12-14-26(71-24)33(36-40(56)46(62)51(67)47(63)41(36)57)28-16-18-30(73-28)34(29-17-15-27(32)72-29)37-42(58)48(64)52(68)49(65)43(37)59/h3-18,70,73H,(H2,69,74)/b31-23-,31-24-,32-25+,32-27+,33-26+,33-28+,34-29+,34-30+
• InChIKey: AFUYKAYDRBSGOB-OICPIGJESA-N
• XLogP: 13.91
• TPSA: 100.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.75
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide?

The IUPAC name of 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide (CID 137275788) is 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide.

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

The canonical SMILES for 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide is NC(=O)c1ccc(C#Cc2ccc(-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)cc2)cc1.

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

The InChIKey is AFUYKAYDRBSGOB-OICPIGJESA-N. The full InChI is InChI=1S/C53H20F15N5O/c54-38-35(39(55)45(61)50(66)44(38)60)32-25-13-11-23(70-25)31(21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)53(69)74)24-12-14-26(71-24)33(36-40(56)46(62)51(67)47(63)41(36)57)28-16-18-30(73-28)34(29-17-15-27(32)72-29)37-42(58)48(64)52(68)49(65)43(37)59/h3-18,70,73H,(H2,69,74)/b31-23-,31-24-,32-25+,32-27+,33-26+,33-28+,34-29+,34-30+.

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

4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide has a molecular weight of 1027.75 g/mol, XLogP of 13.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 137275788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).