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

C139H173N7O6S — CID 132577558

IUPAC4-[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
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4c5ccccc5c(N(c5ccc(CCCCCCCC)cc5)c5ccc(CCCCCCCC)cc5)c5ccccc45)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C139H173N7O6S/c1-7-13-19-25-31-35-39-43-49-59-101-149-128-71-63-72-129(150-102-60-50-44-40-36-32-26-20-14-8-2)134(128)132-124-97-93-120(140-124)118(90-84-108-83-89-112(137-136(108)144-153-145-137)107-79-81-109(82-80-107)139(147)148)121-94-98-125(141-121)133(135-130(151-103-61-51-45-41-37-33-27-21-15-9-3)73-64-74-131(135)152-104-62-52-46-42-38-34-28-22-16-10-4)127-100-96-123(143-127)119(122-95-99-126(132)142-122)92-91-115-113-67-55-57-69-116(113)138(117-70-58-56-68-114(115)117)146(110-85-75-105(76-86-110)65-53-47-29-23-17-11-5)111-87-77-106(78-88-111)66-54-48-30-24-18-12-6/h55-58,63-64,67-83,85-89,93-100,140,143H,7-54,59-62,65-66,101-104H2,1-6H3,(H,147,148)/b120-118-,121-118-,122-119-,123-119-,132-124+,132-126+,133-125+,133-127+
InChIKeyGNGATOSDQKQGMK-UIRWFIGWSA-N
MW2070.02 g/mol
LogP40.94
Rot. Bonds69

About 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

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 (PubChem CID 132577558) has the molecular formula C139H173N7O6S and a molecular weight of 2070.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID132577558
Molecular FormulaC139H173N7O6S
Molecular Weight2070.02 g/mol
Exact Mass2068.32
IUPAC Name4-[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
SMILESCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4c5ccccc5c(N(c5ccc(CCCCCCCC)cc5)c5ccc(CCCCCCCC)cc5)c5ccccc45)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C139H173N7O6S/c1-7-13-19-25-31-35-39-43-49-59-101-149-128-71-63-72-129(150-102-60-50-44-40-36-32-26-20-14-8-2)134(128)132-124-97-93-120(140-124)118(90-84-108-83-89-112(137-136(108)144-153-145-137)107-79-81-109(82-80-107)139(147)148)121-94-98-125(141-121)133(135-130(151-103-61-51-45-41-37-33-27-21-15-9-3)73-64-74-131(135)152-104-62-52-46-42-38-34-28-22-16-10-4)127-100-96-123(143-127)119(122-95-99-126(132)142-122)92-91-115-113-67-55-57-69-116(113)138(117-70-58-56-68-114(115)117)146(110-85-75-105(76-86-110)65-53-47-29-23-17-11-5)111-87-77-106(78-88-111)66-54-48-30-24-18-12-6/h55-58,63-64,67-83,85-89,93-100,140,143H,7-54,59-62,65-66,101-104H2,1-6H3,(H,147,148)/b120-118-,121-118-,122-119-,123-119-,132-124+,132-126+,133-125+,133-127+
InChIKeyGNGATOSDQKQGMK-UIRWFIGWSA-N
XLogP40.94
TPSA160.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds69
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002070.02
LogP ≤ 540.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 134572448
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-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 132506170
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
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[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazole
CID 122394642
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
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-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137019153
methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate
CID 134572445
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4c5ccccc5c(N(c5ccc(CCCCCCCC)cc5)c5ccc(CCCCCCCC)cc5)c5ccccc45)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 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?
The InChIKey is GNGATOSDQKQGMK-UIRWFIGWSA-N. The full InChI is InChI=1S/C139H173N7O6S/c1-7-13-19-25-31-35-39-43-49-59-101-149-128-71-63-72-129(150-102-60-50-44-40-36-32-26-20-14-8-2)134(128)132-124-97-93-120(140-124)118(90-84-108-83-89-112(137-136(108)144-153-145-137)107-79-81-109(82-80-107)139(147)148)121-94-98-125(141-121)133(135-130(151-103-61-51-45-41-37-33-27-21-15-9-3)73-64-74-131(135)152-104-62-52-46-42-38-34-28-22-16-10-4)127-100-96-123(143-127)119(122-95-99-126(132)142-122)92-91-115-113-67-55-57-69-116(113)138(117-70-58-56-68-114(115)117)146(110-85-75-105(76-86-110)65-53-47-29-23-17-11-5)111-87-77-106(78-88-111)66-54-48-30-24-18-12-6/h55-58,63-64,67-83,85-89,93-100,140,143H,7-54,59-62,65-66,101-104H2,1-6H3,(H,147,148)/b120-118-,121-118-,122-119-,123-119-,132-124+,132-126+,133-125+,133-127+.
What are the key properties of 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?
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 has a molecular weight of 2070.02 g/mol, XLogP of 40.94, 69 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132577558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).