zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide

C109H90N8Zn — CID 22835279

About zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide

zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide (PubChem CID 22835279) has the molecular formula C109H90N8Zn and a molecular weight of 1577.36 g/mol. Its IUPAC name is zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide.

Molecular Properties

• Compound Name: zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
• PubChem CID: 22835279
• Molecular Formula: C109H90N8Zn
• Molecular Weight: 1577.36 g/mol
• Exact Mass: 1574.66
• IUPAC Name: zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
• SMILES: C#Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8c(C)cc(C)cc8C)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
• InChI: InChI=1S/C109H90N8.Zn/c1-19-75-56-73(17)101(74(18)57-75)109-94-44-42-90(116-94)106(98-67(11)50-60(4)51-68(98)12)86-36-32-82(112-86)103(83-33-37-87(113-83)107(91-43-45-95(109)117-91)99-69(13)52-61(5)53-70(99)14)79-28-24-77(25-29-79)21-20-76-22-26-78(27-23-76)102-80-30-34-84(110-80)104(96-63(7)46-58(2)47-64(96)8)88-38-40-92(114-88)108(100-71(15)54-62(6)55-72(100)16)93-41-39-89(115-93)105(85-35-31-81(102)111-85)97-65(9)48-59(3)49-66(97)10;/h1,22-57,110,115H,2-18H3;/q-2;+2/b102-80-,102-81-,103-82-,103-83-,104-84+,104-88+,105-85+,105-89+,106-86+,106-90+,107-87+,107-91+,108-92+,108-93+,109-94+,109-95+
• InChIKey: SXCFYFQFNJSNDQ-VWIPLORHSA-N
• XLogP: 26.84
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1577.36
LogP ≤ 5	26.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide?

The IUPAC name of zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide (CID 22835279) is zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide.

What is the SMILES notation for zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide?

The canonical SMILES for zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide is C#Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4ccc(C#Cc5ccc(-c6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8c(C)cc(C)cc8C)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)cc5)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].

What is the InChIKey of zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide?

The InChIKey is SXCFYFQFNJSNDQ-VWIPLORHSA-N. The full InChI is InChI=1S/C109H90N8.Zn/c1-19-75-56-73(17)101(74(18)57-75)109-94-44-42-90(116-94)106(98-67(11)50-60(4)51-68(98)12)86-36-32-82(112-86)103(83-33-37-87(113-83)107(91-43-45-95(109)117-91)99-69(13)52-61(5)53-70(99)14)79-28-24-77(25-29-79)21-20-76-22-26-78(27-23-76)102-80-30-34-84(110-80)104(96-63(7)46-58(2)47-64(96)8)88-38-40-92(114-88)108(100-71(15)54-62(6)55-72(100)16)93-41-39-89(115-93)105(85-35-31-81(102)111-85)97-65(9)48-59(3)49-66(97)10;/h1,22-57,110,115H,2-18H3;/q-2;+2/b102-80-,102-81-,103-82-,103-83-,104-84+,104-88+,105-85+,105-89+,106-86+,106-90+,107-87+,107-91+,108-92+,108-93+,109-94+,109-95+;.

What are the key properties of zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide?

zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide has a molecular weight of 1577.36 g/mol, XLogP of 26.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide is sourced from PubChem (CID 22835279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).