4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

C69H67N5O2 — CID 137274549

IUPAC4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2c3nc(c(-c4cc(C)cc(C)c4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cc(C)cc(C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C69H67N5O2/c1-7-9-11-13-15-49-19-26-55(27-20-49)74(56-28-21-50(22-29-56)16-14-12-10-8-2)68-64-37-35-62(72-64)66(53-41-45(3)39-46(4)42-53)60-33-31-58(70-60)57(30-23-51-17-24-52(25-18-51)69(75)76)59-32-34-61(71-59)67(63-36-38-65(68)73-63)54-43-47(5)40-48(6)44-54/h17-22,24-29,31-44,70,73H,7-16H2,1-6H3,(H,75,76)/b58-57-,59-57-,66-60-,66-62-,67-61-,67-63-,68-64+,68-65+
InChIKeyZTQZTGXOSJAPMA-IBNBEODISA-N
MW998.33 g/mol
LogP18.04
Rot. Bonds16

About 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid (PubChem CID 137274549) has the molecular formula C69H67N5O2 and a molecular weight of 998.33 g/mol. Its IUPAC name is 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
PubChem CID137274549
Molecular FormulaC69H67N5O2
Molecular Weight998.33 g/mol
Exact Mass997.53
IUPAC Name4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2c3nc(c(-c4cc(C)cc(C)c4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cc(C)cc(C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C69H67N5O2/c1-7-9-11-13-15-49-19-26-55(27-20-49)74(56-28-21-50(22-29-56)16-14-12-10-8-2)68-64-37-35-62(72-64)66(53-41-45(3)39-46(4)42-53)60-33-31-58(70-60)57(30-23-51-17-24-52(25-18-51)69(75)76)59-32-34-61(71-59)67(63-36-38-65(68)73-63)54-43-47(5)40-48(6)44-54/h17-22,24-29,31-44,70,73H,7-16H2,1-6H3,(H,75,76)/b58-57-,59-57-,66-60-,66-62-,67-61-,67-63-,68-64+,68-65+
InChIKeyZTQZTGXOSJAPMA-IBNBEODISA-N
XLogP18.04
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.33
LogP ≤ 518.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
CID 147426114
4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid
CID 136812069
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
5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
CID 136746054
4-[7-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 132577558
ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate
CID 101169681
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
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-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137125297
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-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The IUPAC name of 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) is 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is CCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2c3nc(c(-c4cc(C)cc(C)c4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cc(C)cc(C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The InChIKey is ZTQZTGXOSJAPMA-IBNBEODISA-N. The full InChI is InChI=1S/C69H67N5O2/c1-7-9-11-13-15-49-19-26-55(27-20-49)74(56-28-21-50(22-29-56)16-14-12-10-8-2)68-64-37-35-62(72-64)66(53-41-45(3)39-46(4)42-53)60-33-31-58(70-60)57(30-23-51-17-24-52(25-18-51)69(75)76)59-32-34-61(71-59)67(63-36-38-65(68)73-63)54-43-47(5)40-48(6)44-54/h17-22,24-29,31-44,70,73H,7-16H2,1-6H3,(H,75,76)/b58-57-,59-57-,66-60-,66-62-,67-61-,67-63-,68-64+,68-65+.
What are the key properties of 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid has a molecular weight of 998.33 g/mol, XLogP of 18.04, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 137274549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).