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

C128H134N12O6S4 — CID 122394642

IUPAC4-[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
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4c5nc(c(-c6c(OCCC(C)(C)C)cccc6OCCC(C)(C)C)c6ccc([nH]6)c(C#Cc6ccc(C#Cc7ccc(C#Cc8ccc(OCCCCCCCCCCCC)cc8)c8nsnc78)c7nsnc67)c6nc(c(-c7c(OCCC(C)(C)C)cccc7OCCC(C)(C)C)c7ccc4[nH]7)C=C6)C=C5)c4nsnc34)c3nsnc23)cc1
InChIInChI=1S/C128H134N12O6S4/c1-15-17-19-21-23-25-27-29-31-33-81-141-97-63-43-87(44-64-97)41-47-89-49-51-91(119-117(89)133-147-135-119)53-55-93-57-59-95(123-121(93)137-149-139-123)61-67-99-101-69-73-105(129-101)113(115-109(143-83-77-125(3,4)5)37-35-38-110(115)144-84-78-126(6,7)8)107-75-71-103(131-107)100(104-72-76-108(132-104)114(106-74-70-102(99)130-106)116-111(145-85-79-127(9,10)11)39-36-40-112(116)146-86-80-128(12,13)14)68-62-96-60-58-94(122-124(96)140-150-138-122)56-54-92-52-50-90(118-120(92)136-148-134-118)48-42-88-45-65-98(66-46-88)142-82-34-32-30-28-26-24-22-20-18-16-2/h35-40,43-46,49-52,57-60,63-66,69-76,129,132H,15-34,77-86H2,1-14H3/b101-99-,102-99-,103-100-,104-100-,113-105+,113-107+,114-106+,114-108+
InChIKeyOKDZRRHKNURQGD-LHTNCTSFSA-N
MW2064.83 g/mol
LogP32.27
Rot. Bonds38

About 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

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 (PubChem CID 122394642) has the molecular formula C128H134N12O6S4 and a molecular weight of 2064.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID122394642
Molecular FormulaC128H134N12O6S4
Molecular Weight2064.83 g/mol
Exact Mass2062.94
IUPAC Name4-[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
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4c5nc(c(-c6c(OCCC(C)(C)C)cccc6OCCC(C)(C)C)c6ccc([nH]6)c(C#Cc6ccc(C#Cc7ccc(C#Cc8ccc(OCCCCCCCCCCCC)cc8)c8nsnc78)c7nsnc67)c6nc(c(-c7c(OCCC(C)(C)C)cccc7OCCC(C)(C)C)c7ccc4[nH]7)C=C6)C=C5)c4nsnc34)c3nsnc23)cc1
InChIInChI=1S/C128H134N12O6S4/c1-15-17-19-21-23-25-27-29-31-33-81-141-97-63-43-87(44-64-97)41-47-89-49-51-91(119-117(89)133-147-135-119)53-55-93-57-59-95(123-121(93)137-149-139-123)61-67-99-101-69-73-105(129-101)113(115-109(143-83-77-125(3,4)5)37-35-38-110(115)144-84-78-126(6,7)8)107-75-71-103(131-107)100(104-72-76-108(132-104)114(106-74-70-102(99)130-106)116-111(145-85-79-127(9,10)11)39-36-40-112(116)146-86-80-128(12,13)14)68-62-96-60-58-94(122-124(96)140-150-138-122)56-54-92-52-50-90(118-120(92)136-148-134-118)48-42-88-45-65-98(66-46-88)142-82-34-32-30-28-26-24-22-20-18-16-2/h35-40,43-46,49-52,57-60,63-66,69-76,129,132H,15-34,77-86H2,1-14H3/b101-99-,102-99-,103-100-,104-100-,113-105+,113-107+,114-106+,114-108+
InChIKeyOKDZRRHKNURQGD-LHTNCTSFSA-N
XLogP32.27
TPSA215.86 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.83
LogP ≤ 532.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-(4-nitrophenyl)ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137125297
5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin
CID 102010506
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-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137019153
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
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
(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
5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
CID 136746054
5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin
CID 136690897
4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
CID 87448184
4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline
CID 137247109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4c5nc(c(-c6c(OCCC(C)(C)C)cccc6OCCC(C)(C)C)c6ccc([nH]6)c(C#Cc6ccc(C#Cc7ccc(C#Cc8ccc(OCCCCCCCCCCCC)cc8)c8nsnc78)c7nsnc67)c6nc(c(-c7c(OCCC(C)(C)C)cccc7OCCC(C)(C)C)c7ccc4[nH]7)C=C6)C=C5)c4nsnc34)c3nsnc23)cc1.
What is the InChIKey of 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?
The InChIKey is OKDZRRHKNURQGD-LHTNCTSFSA-N. The full InChI is InChI=1S/C128H134N12O6S4/c1-15-17-19-21-23-25-27-29-31-33-81-141-97-63-43-87(44-64-97)41-47-89-49-51-91(119-117(89)133-147-135-119)53-55-93-57-59-95(123-121(93)137-149-139-123)61-67-99-101-69-73-105(129-101)113(115-109(143-83-77-125(3,4)5)37-35-38-110(115)144-84-78-126(6,7)8)107-75-71-103(131-107)100(104-72-76-108(132-104)114(106-74-70-102(99)130-106)116-111(145-85-79-127(9,10)11)39-36-40-112(116)146-86-80-128(12,13)14)68-62-96-60-58-94(122-124(96)140-150-138-122)56-54-92-52-50-90(118-120(92)136-148-134-118)48-42-88-45-65-98(66-46-88)142-82-34-32-30-28-26-24-22-20-18-16-2/h35-40,43-46,49-52,57-60,63-66,69-76,129,132H,15-34,77-86H2,1-14H3/b101-99-,102-99-,103-100-,104-100-,113-105+,113-107+,114-106+,114-108+.
What are the key properties of 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?
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 has a molecular weight of 2064.83 g/mol, XLogP of 32.27, 38 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122394642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).