4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid

C42H23N3O6 — CID 132941108

IUPAC4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C42H23N3O6/c46-40(47)28-10-1-25(2-11-28)7-16-31-34-19-21-36(43-34)32(17-8-26-3-12-29(13-4-26)41(48)49)38-23-24-39(45-38)33(37-22-20-35(31)44-37)18-9-27-5-14-30(15-6-27)42(50)51/h1-6,10-15,19-24,43-44H,(H,46,47)(H,48,49)(H,50,51)/b34-31-,35-31+,36-32-,37-33+,38-32-,39-33-
InChIKeyILDIWNBVMINSFP-YBQOKCSFSA-N
MW665.66 g/mol
LogP6.95
Rot. Bonds3

About 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid

4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid (PubChem CID 132941108) has the molecular formula C42H23N3O6 and a molecular weight of 665.66 g/mol. Its IUPAC name is 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid
PubChem CID132941108
Molecular FormulaC42H23N3O6
Molecular Weight665.66 g/mol
Exact Mass665.16
IUPAC Name4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C42H23N3O6/c46-40(47)28-10-1-25(2-11-28)7-16-31-34-19-21-36(43-34)32(17-8-26-3-12-29(13-4-26)41(48)49)38-23-24-39(45-38)33(37-22-20-35(31)44-37)18-9-27-5-14-30(15-6-27)42(50)51/h1-6,10-15,19-24,43-44H,(H,46,47)(H,48,49)(H,50,51)/b34-31-,35-31+,36-32-,37-33+,38-32-,39-33-
InChIKeyILDIWNBVMINSFP-YBQOKCSFSA-N
XLogP6.95
TPSA156.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.66
LogP ≤ 56.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid with MolForge

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Related Compounds

4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 101491577
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline
CID 101412411
4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137274549
4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137125297
4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 177465828
4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137019153
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137019155
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate
CID 101169681

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid (CID 132941108) is 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid?
The InChIKey is ILDIWNBVMINSFP-YBQOKCSFSA-N. The full InChI is InChI=1S/C42H23N3O6/c46-40(47)28-10-1-25(2-11-28)7-16-31-34-19-21-36(43-34)32(17-8-26-3-12-29(13-4-26)41(48)49)38-23-24-39(45-38)33(37-22-20-35(31)44-37)18-9-27-5-14-30(15-6-27)42(50)51/h1-6,10-15,19-24,43-44H,(H,46,47)(H,48,49)(H,50,51)/b34-31-,35-31+,36-32-,37-33+,38-32-,39-33-.
What are the key properties of 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid?
4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid has a molecular weight of 665.66 g/mol, XLogP of 6.95, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid is sourced from PubChem (CID 132941108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).