4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid

C96H78N4O8 — CID 122223258

IUPAC4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid
SMILESCCC1=C(CC)c2nc1c(-c1ccc(C#Cc3ccc(C(=O)O)cc3)cc1)c1[nH]c(c(CC)c1CC)c(-c1ccc(C#Cc3ccc(C(=O)O)cc3)cc1)c1nc(c(-c3ccc(C#Cc4ccc(C(=O)O)cc4)cc3)c3[nH]c(c(CC)c3CC)c2-c2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)C(CC)=C1CC
InChIInChI=1S/C96H78N4O8/c1-9-73-74(10-2)86-82(66-43-27-58(28-44-66)18-22-62-35-51-70(52-36-62)94(103)104)88-77(13-5)78(14-6)90(99-88)84(68-47-31-60(32-48-68)20-24-64-39-55-72(56-40-64)96(107)108)92-80(16-8)79(15-7)91(100-92)83(67-45-29-59(30-46-67)19-23-63-37-53-71(54-38-63)95(105)106)89-76(12-4)75(11-3)87(98-89)81(85(73)97-86)65-41-25-57(26-42-65)17-21-61-33-49-69(50-34-61)93(101)102/h25-56,97,100H,9-16H2,1-8H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b85-81-,86-82-,87-81-,88-82-,89-83-,90-84-,91-83-,92-84-
InChIKeyIIBAWCOKBAGMMG-WREIYQDSSA-N
MW1415.70 g/mol
LogP21.09
Rot. Bonds16

About 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid

4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid (PubChem CID 122223258) has the molecular formula C96H78N4O8 and a molecular weight of 1415.70 g/mol. Its IUPAC name is 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid
PubChem CID122223258
Molecular FormulaC96H78N4O8
Molecular Weight1415.70 g/mol
Exact Mass1414.58
IUPAC Name4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid
SMILESCCC1=C(CC)c2nc1c(-c1ccc(C#Cc3ccc(C(=O)O)cc3)cc1)c1[nH]c(c(CC)c1CC)c(-c1ccc(C#Cc3ccc(C(=O)O)cc3)cc1)c1nc(c(-c3ccc(C#Cc4ccc(C(=O)O)cc4)cc3)c3[nH]c(c(CC)c3CC)c2-c2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)C(CC)=C1CC
InChIInChI=1S/C96H78N4O8/c1-9-73-74(10-2)86-82(66-43-27-58(28-44-66)18-22-62-35-51-70(52-36-62)94(103)104)88-77(13-5)78(14-6)90(99-88)84(68-47-31-60(32-48-68)20-24-64-39-55-72(56-40-64)96(107)108)92-80(16-8)79(15-7)91(100-92)83(67-45-29-59(30-46-67)19-23-63-37-53-71(54-38-63)95(105)106)89-76(12-4)75(11-3)87(98-89)81(85(73)97-86)65-41-25-57(26-42-65)17-21-61-33-49-69(50-34-61)93(101)102/h25-56,97,100H,9-16H2,1-8H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b85-81-,86-82-,87-81-,88-82-,89-83-,90-84-,91-83-,92-84-
InChIKeyIIBAWCOKBAGMMG-WREIYQDSSA-N
XLogP21.09
TPSA206.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.70
LogP ≤ 521.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid (CID 122223258) is 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid is CCC1=C(CC)c2nc1c(-c1ccc(C#Cc3ccc(C(=O)O)cc3)cc1)c1[nH]c(c(CC)c1CC)c(-c1ccc(C#Cc3ccc(C(=O)O)cc3)cc1)c1nc(c(-c3ccc(C#Cc4ccc(C(=O)O)cc4)cc3)c3[nH]c(c(CC)c3CC)c2-c2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)C(CC)=C1CC.
What is the InChIKey of 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid?
The InChIKey is IIBAWCOKBAGMMG-WREIYQDSSA-N. The full InChI is InChI=1S/C96H78N4O8/c1-9-73-74(10-2)86-82(66-43-27-58(28-44-66)18-22-62-35-51-70(52-36-62)94(103)104)88-77(13-5)78(14-6)90(99-88)84(68-47-31-60(32-48-68)20-24-64-39-55-72(56-40-64)96(107)108)92-80(16-8)79(15-7)91(100-92)83(67-45-29-59(30-46-67)19-23-63-37-53-71(54-38-63)95(105)106)89-76(12-4)75(11-3)87(98-89)81(85(73)97-86)65-41-25-57(26-42-65)17-21-61-33-49-69(50-34-61)93(101)102/h25-56,97,100H,9-16H2,1-8H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b85-81-,86-82-,87-81-,88-82-,89-83-,90-84-,91-83-,92-84-.
What are the key properties of 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid?
4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid has a molecular weight of 1415.70 g/mol, XLogP of 21.09, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[10,15,20-tris[4-[2-(4-carboxyphenyl)ethynyl]phenyl]-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 122223258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).