1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C132H220Br2N4O2S6 — CID 118457101

IUPAC1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1cc(Br)sc1-c1cc(CCCCCCCCCCCC)c(-c2nc(CCCCCCCCCCCC)c(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5sc(-c6sc(-c7sc(Br)cc7CCCCCCCCCCCC)cc6CCCCCCCCCCCC)nc5CCCCCCCCCCCC)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)s1
InChIInChI=1S/C132H220Br2N4O2S6/c1-11-21-31-41-49-55-61-67-75-85-95-109-101-115(123-111(103-117(133)143-123)97-87-77-69-63-57-51-43-33-23-13-3)141-125(109)129-135-113(99-89-79-71-65-59-53-45-35-25-15-5)127(145-129)121-119-120(132(140)137(121)105-107(91-81-39-29-19-9)93-83-73-47-37-27-17-7)122(138(131(119)139)106-108(92-82-40-30-20-10)94-84-74-48-38-28-18-8)128-114(100-90-80-72-66-60-54-46-36-26-16-6)136-130(146-128)126-110(96-86-76-68-62-56-50-42-32-22-12-2)102-116(142-126)124-112(104-118(134)144-124)98-88-78-70-64-58-52-44-34-24-14-4/h101-104,107-108H,11-100,105-106H2,1-10H3
InChIKeyDYBXWZWBNWAGDX-UHFFFAOYSA-N
MW2247.45 g/mol
LogP48.30
Rot. Bonds100

About 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 118457101) has the molecular formula C132H220Br2N4O2S6 and a molecular weight of 2247.45 g/mol. Its IUPAC name is 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID118457101
Molecular FormulaC132H220Br2N4O2S6
Molecular Weight2247.45 g/mol
Exact Mass2243.39
IUPAC Name1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCc1cc(Br)sc1-c1cc(CCCCCCCCCCCC)c(-c2nc(CCCCCCCCCCCC)c(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5sc(-c6sc(-c7sc(Br)cc7CCCCCCCCCCCC)cc6CCCCCCCCCCCC)nc5CCCCCCCCCCCC)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)s1
InChIInChI=1S/C132H220Br2N4O2S6/c1-11-21-31-41-49-55-61-67-75-85-95-109-101-115(123-111(103-117(133)143-123)97-87-77-69-63-57-51-43-33-23-13-3)141-125(109)129-135-113(99-89-79-71-65-59-53-45-35-25-15-5)127(145-129)121-119-120(132(140)137(121)105-107(91-81-39-29-19-9)93-83-73-47-37-27-17-7)122(138(131(119)139)106-108(92-82-40-30-20-10)94-84-74-48-38-28-18-8)128-114(100-90-80-72-66-60-54-46-36-26-16-6)136-130(146-128)126-110(96-86-76-68-62-56-50-42-32-22-12-2)102-116(142-126)124-112(104-118(134)144-124)98-88-78-70-64-58-52-44-34-24-14-4/h101-104,107-108H,11-100,105-106H2,1-10H3
InChIKeyDYBXWZWBNWAGDX-UHFFFAOYSA-N
XLogP48.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds100
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002247.45
LogP ≤ 548.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Related Compounds

1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89023545
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
CID 159048507
CID 159048507
1,4-bis[5-(5-bromo-4-dodecylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 158607464
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 121274368
(9E)-4-bromo-9-[4-bromo-11-(2-decyltetradecyl)-10-oxo-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-9-ylidene]-11-(2-decyltetradecyl)-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-10-one
CID 130231486
4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole
CID 58090521

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 118457101) is 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCc1cc(Br)sc1-c1cc(CCCCCCCCCCCC)c(-c2nc(CCCCCCCCCCCC)c(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5sc(-c6sc(-c7sc(Br)cc7CCCCCCCCCCCC)cc6CCCCCCCCCCCC)nc5CCCCCCCCCCCC)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)s1.
What is the InChIKey of 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is DYBXWZWBNWAGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H220Br2N4O2S6/c1-11-21-31-41-49-55-61-67-75-85-95-109-101-115(123-111(103-117(133)143-123)97-87-77-69-63-57-51-43-33-23-13-3)141-125(109)129-135-113(99-89-79-71-65-59-53-45-35-25-15-5)127(145-129)121-119-120(132(140)137(121)105-107(91-81-39-29-19-9)93-83-73-47-37-27-17-7)122(138(131(119)139)106-108(92-82-40-30-20-10)94-84-74-48-38-28-18-8)128-114(100-90-80-72-66-60-54-46-36-26-16-6)136-130(146-128)126-110(96-86-76-68-62-56-50-42-32-22-12-2)102-116(142-126)124-112(104-118(134)144-124)98-88-78-70-64-58-52-44-34-24-14-4/h101-104,107-108H,11-100,105-106H2,1-10H3.
What are the key properties of 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 2247.45 g/mol, XLogP of 48.30, 100 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 118457101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).