10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole

C106H166N8S8 — CID 121289044

IUPAC10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4sc(-c5cc6c(cc(-c7nc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(C)s7)c7nsnc76)c6nsnc56)nc4CC(CCCCCCCCCC)CCCCCCCCCCCC)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C106H166N8S8/c1-9-15-21-27-33-39-43-45-49-55-61-67-73-85-75-81(7)115-98(85)103-109-105-106(119-103)110-104(120-105)99-86(74-68-62-56-50-46-44-40-34-28-22-16-10-2)78-93(117-99)100-92(77-84(71-65-58-52-38-32-26-20-14-6)72-66-60-54-48-42-36-30-24-18-12-4)108-102(118-100)90-80-88-87(95-97(90)114-122-112-95)79-89(96-94(88)111-121-113-96)101-107-91(82(8)116-101)76-83(69-63-57-51-37-31-25-19-13-5)70-64-59-53-47-41-35-29-23-17-11-3/h75,78-80,83-84H,9-74,76-77H2,1-8H3
InChIKeyKCSGDBIXVZSPDA-UHFFFAOYSA-N
MW1809.09 g/mol
LogP39.39
Rot. Bonds75

About 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole

10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole (PubChem CID 121289044) has the molecular formula C106H166N8S8 and a molecular weight of 1809.09 g/mol. Its IUPAC name is 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
PubChem CID121289044
Molecular FormulaC106H166N8S8
Molecular Weight1809.09 g/mol
Exact Mass1807.10
IUPAC Name10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4sc(-c5cc6c(cc(-c7nc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(C)s7)c7nsnc76)c6nsnc56)nc4CC(CCCCCCCCCC)CCCCCCCCCCCC)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C106H166N8S8/c1-9-15-21-27-33-39-43-45-49-55-61-67-73-85-75-81(7)115-98(85)103-109-105-106(119-103)110-104(120-105)99-86(74-68-62-56-50-46-44-40-34-28-22-16-10-2)78-93(117-99)100-92(77-84(71-65-58-52-38-32-26-20-14-6)72-66-60-54-48-42-36-30-24-18-12-4)108-102(118-100)90-80-88-87(95-97(90)114-122-112-95)79-89(96-94(88)111-121-113-96)101-107-91(82(8)116-101)76-83(69-63-57-51-37-31-25-19-13-5)70-64-59-53-47-41-35-29-23-17-11-3/h75,78-80,83-84H,9-74,76-77H2,1-8H3
InChIKeyKCSGDBIXVZSPDA-UHFFFAOYSA-N
XLogP39.39
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds75
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.09
LogP ≤ 539.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?
The IUPAC name of 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole (CID 121289044) is 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole.
What is the SMILES notation for 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?
The canonical SMILES for 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole is CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4sc(-c5cc6c(cc(-c7nc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(C)s7)c7nsnc76)c6nsnc56)nc4CC(CCCCCCCCCC)CCCCCCCCCCCC)cc3CCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?
The InChIKey is KCSGDBIXVZSPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H166N8S8/c1-9-15-21-27-33-39-43-45-49-55-61-67-73-85-75-81(7)115-98(85)103-109-105-106(119-103)110-104(120-105)99-86(74-68-62-56-50-46-44-40-34-28-22-16-10-2)78-93(117-99)100-92(77-84(71-65-58-52-38-32-26-20-14-6)72-66-60-54-48-42-36-30-24-18-12-4)108-102(118-100)90-80-88-87(95-97(90)114-122-112-95)79-89(96-94(88)111-121-113-96)101-107-91(82(8)116-101)76-83(69-63-57-51-37-31-25-19-13-5)70-64-59-53-47-41-35-29-23-17-11-3/h75,78-80,83-84H,9-74,76-77H2,1-8H3.
What are the key properties of 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?
10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole has a molecular weight of 1809.09 g/mol, XLogP of 39.39, 75 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2-decyltetradecyl)-5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-1,3-thiazol-2-yl]-5-[4-(2-decyltetradecyl)-5-methyl-1,3-thiazol-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole is sourced from PubChem (CID 121289044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).