5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid

C93H121N5O6S — CID 136817309

IUPAC5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(N(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(-c4ccc(C(=O)O)s4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C93H121N5O6S/c1-7-13-19-25-29-35-65-101-81-43-39-44-82(102-66-36-30-26-20-14-8-2)90(81)88-75-57-55-73(94-75)87(85-63-64-86(105-85)93(99)100)74-56-58-76(95-74)89(91-83(103-67-37-31-27-21-15-9-3)45-40-46-84(91)104-68-38-32-28-22-16-10-4)78-60-62-80(97-78)92(79-61-59-77(88)96-79)98(71-51-47-69(48-52-71)41-33-23-17-11-5)72-53-49-70(50-54-72)42-34-24-18-12-6/h39-40,43-64,94,97H,7-38,41-42,65-68H2,1-6H3,(H,99,100)/b87-73+,87-74+,88-75+,88-77+,89-76+,89-78+,92-79+,92-80+
InChIKeyYABVVKQOXVIEFP-HTUHGRMFSA-N
MW1437.09 g/mol
LogP28.09
Rot. Bonds49

About 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid

5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid (PubChem CID 136817309) has the molecular formula C93H121N5O6S and a molecular weight of 1437.09 g/mol. Its IUPAC name is 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid
PubChem CID136817309
Molecular FormulaC93H121N5O6S
Molecular Weight1437.09 g/mol
Exact Mass1435.90
IUPAC Name5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(N(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(-c4ccc(C(=O)O)s4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C93H121N5O6S/c1-7-13-19-25-29-35-65-101-81-43-39-44-82(102-66-36-30-26-20-14-8-2)90(81)88-75-57-55-73(94-75)87(85-63-64-86(105-85)93(99)100)74-56-58-76(95-74)89(91-83(103-67-37-31-27-21-15-9-3)45-40-46-84(91)104-68-38-32-28-22-16-10-4)78-60-62-80(97-78)92(79-61-59-77(88)96-79)98(71-51-47-69(48-52-71)41-33-23-17-11-5)72-53-49-70(50-54-72)42-34-24-18-12-6/h39-40,43-64,94,97H,7-38,41-42,65-68H2,1-6H3,(H,99,100)/b87-73+,87-74+,88-75+,88-77+,89-76+,89-78+,92-79+,92-80+
InChIKeyYABVVKQOXVIEFP-HTUHGRMFSA-N
XLogP28.09
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001437.09
LogP ≤ 528.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid with MolForge

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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
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
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-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137274549
(Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177425224
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
4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137125297
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
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
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
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 101136994

Frequently Asked Questions

What is the IUPAC name of 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid (CID 136817309) is 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(N(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(-c4ccc(C(=O)O)s4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is YABVVKQOXVIEFP-HTUHGRMFSA-N. The full InChI is InChI=1S/C93H121N5O6S/c1-7-13-19-25-29-35-65-101-81-43-39-44-82(102-66-36-30-26-20-14-8-2)90(81)88-75-57-55-73(94-75)87(85-63-64-86(105-85)93(99)100)74-56-58-76(95-74)89(91-83(103-67-37-31-27-21-15-9-3)45-40-46-84(91)104-68-38-32-28-22-16-10-4)78-60-62-80(97-78)92(79-61-59-77(88)96-79)98(71-51-47-69(48-52-71)41-33-23-17-11-5)72-53-49-70(50-54-72)42-34-24-18-12-6/h39-40,43-64,94,97H,7-38,41-42,65-68H2,1-6H3,(H,99,100)/b87-73+,87-74+,88-75+,88-77+,89-76+,89-78+,92-79+,92-80+.
What are the key properties of 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid?
5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 1437.09 g/mol, XLogP of 28.09, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10,20-bis(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136817309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).