4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide

C54H22F15N5O2 — CID 11535393

About 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide

4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide (PubChem CID 11535393) has the molecular formula C54H22F15N5O2 and a molecular weight of 1057.77 g/mol. Its IUPAC name is 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide
• PubChem CID: 11535393
• Molecular Formula: C54H22F15N5O2
• Molecular Weight: 1057.77 g/mol
• Exact Mass: 1057.15
• IUPAC Name: 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide
• SMILES: C#CCOc1ccc(C(=O)Nc2cccc(-c3c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(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)c2)cc1
• InChI: InChI=1S/C54H22F15N5O2/c1-2-18-76-23-8-6-20(7-9-23)54(75)70-22-5-3-4-21(19-22)32-24-10-12-26(71-24)33(36-39(55)45(61)51(67)46(62)40(36)56)28-14-16-30(73-28)35(38-43(59)49(65)53(69)50(66)44(38)60)31-17-15-29(74-31)34(27-13-11-25(32)72-27)37-41(57)47(63)52(68)48(64)42(37)58/h1,3-17,19,71-72H,18H2,(H,70,75)/b32-24-,32-25-,33-26+,33-28+,34-27+,34-29+,35-30+,35-31+
• InChIKey: CWMJXOUEZLBKLS-DMGXADQYSA-N
• XLogP: 14.67
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.77
LogP ≤ 5	14.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide?

The IUPAC name of 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide (CID 11535393) is 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide.

What is the SMILES notation for 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide?

The canonical SMILES for 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide is C#CCOc1ccc(C(=O)Nc2cccc(-c3c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(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)c2)cc1.

What is the InChIKey of 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide?

The InChIKey is CWMJXOUEZLBKLS-DMGXADQYSA-N. The full InChI is InChI=1S/C54H22F15N5O2/c1-2-18-76-23-8-6-20(7-9-23)54(75)70-22-5-3-4-21(19-22)32-24-10-12-26(71-24)33(36-39(55)45(61)51(67)46(62)40(36)56)28-14-16-30(73-28)35(38-43(59)49(65)53(69)50(66)44(38)60)31-17-15-29(74-31)34(27-13-11-25(32)72-27)37-41(57)47(63)52(68)48(64)42(37)58/h1,3-17,19,71-72H,18H2,(H,70,75)/b32-24-,32-25-,33-26+,33-28+,34-27+,34-29+,35-30+,35-31+.

What are the key properties of 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide?

4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide has a molecular weight of 1057.77 g/mol, XLogP of 14.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-prop-2-ynoxy-N-[3-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin-5-yl]phenyl]benzamide is sourced from PubChem (CID 11535393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).