7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole

C144H166N2O4S — CID 102129195

About 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole

7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole (PubChem CID 102129195) has the molecular formula C144H166N2O4S and a molecular weight of 2020.99 g/mol. Its IUPAC name is 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole
• PubChem CID: 102129195
• Molecular Formula: C144H166N2O4S
• Molecular Weight: 2020.99 g/mol
• Exact Mass: 2019.26
• IUPAC Name: 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCOc1cc(C#Cc2cc3ccc2CCc2ccc(c(C#Cc4cc(OCCCCCCCCCCCC)c(C#Cc5cc6ccc5CCc5ccc(c(C#Cc7ccc(C#Cc8cc(C)ccc8C)c8nsnc78)c5)CC6)cc4OCCCCCCCCCCCC)c2)CC3)c(OCCCCCCCCCCCC)cc1C#Cc1cc2ccc1CCc1ccc(c(C#Cc3cc(C)ccc3C)c1)CC2
• InChI: InChI=1S/C144H166N2O4S/c1-9-13-17-21-25-29-33-37-41-45-93-147-139-107-137(141(149-95-47-43-39-35-31-27-23-19-15-11-3)105-135(139)89-85-131-101-115-54-66-119-65-53-113(57-69-121(131)71-59-115)99-129(119)83-80-126-78-77-125(143-144(126)146-151-145-143)79-81-127-97-109(5)49-51-111(127)7)91-87-133-103-117-61-73-123(133)74-62-118-64-76-124(75-63-117)134(104-118)88-92-138-108-140(148-94-46-42-38-34-30-26-22-18-14-10-2)136(106-142(138)150-96-48-44-40-36-32-28-24-20-16-12-4)90-86-132-102-116-56-68-120-67-55-114(58-70-122(132)72-60-116)100-130(120)84-82-128-98-110(6)50-52-112(128)8/h49-53,55,59-61,64-65,67,71-73,76-78,97-108H,9-48,54,56-58,62-63,66,68-70,74-75,93-96H2,1-8H3
• InChIKey: HMPGSAMKYDSTII-UHFFFAOYSA-N
• XLogP: 35.57
• TPSA: 62.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2020.99
LogP ≤ 5	35.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole?

The IUPAC name of 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole (CID 102129195) is 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole?

The canonical SMILES for 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1cc(C#Cc2cc3ccc2CCc2ccc(c(C#Cc4cc(OCCCCCCCCCCCC)c(C#Cc5cc6ccc5CCc5ccc(c(C#Cc7ccc(C#Cc8cc(C)ccc8C)c8nsnc78)c5)CC6)cc4OCCCCCCCCCCCC)c2)CC3)c(OCCCCCCCCCCCC)cc1C#Cc1cc2ccc1CCc1ccc(c(C#Cc3cc(C)ccc3C)c1)CC2.

What is the InChIKey of 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole?

The InChIKey is HMPGSAMKYDSTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H166N2O4S/c1-9-13-17-21-25-29-33-37-41-45-93-147-139-107-137(141(149-95-47-43-39-35-31-27-23-19-15-11-3)105-135(139)89-85-131-101-115-54-66-119-65-53-113(57-69-121(131)71-59-115)99-129(119)83-80-126-78-77-125(143-144(126)146-151-145-143)79-81-127-97-109(5)49-51-111(127)7)91-87-133-103-117-61-73-123(133)74-62-118-64-76-124(75-63-117)134(104-118)88-92-138-108-140(148-94-46-42-38-34-30-26-22-18-14-10-2)136(106-142(138)150-96-48-44-40-36-32-28-24-20-16-12-4)90-86-132-102-116-56-68-120-67-55-114(58-70-122(132)72-60-116)100-130(120)84-82-128-98-110(6)50-52-112(128)8/h49-53,55,59-61,64-65,67,71-73,76-78,97-108H,9-48,54,56-58,62-63,66,68-70,74-75,93-96H2,1-8H3.

What are the key properties of 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole?

7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole has a molecular weight of 2020.99 g/mol, XLogP of 35.57, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 102129195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).