4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C146H216F2N6O4S9 — CID 177117384

IUPAC4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5sc(-c6ccc(C7=C8C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c9ccc(-c%10ccc(-c%11c(F)c(F)c(-c%12ccc(C)s%12)c%12nsnc%11%12)s%10)s9)=C8C(=O)N7CC(CCCCCCCCCC)CCCCCCCCCCCC)s6)cc5s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C146H216F2N6O4S9/c1-11-19-27-35-43-51-55-63-71-79-84-111(83-75-67-59-47-39-31-23-15-5)105-151-139(121-94-92-110(10)160-121)131-132(144(151)156)141(153(143(131)155)107-113(86-77-69-61-49-41-33-25-17-7)89-81-73-65-57-53-45-37-29-21-13-3)123-101-97-117(163-123)125-103-127-128(165-125)104-126(166-127)118-98-102-124(164-118)142-134-133(145(157)154(142)108-114(87-78-70-62-50-42-34-26-18-8)90-82-74-66-58-54-46-38-30-22-14-4)140(152(146(134)158)106-112(85-76-68-60-48-40-32-24-16-6)88-80-72-64-56-52-44-36-28-20-12-2)122-100-96-116(162-122)115-95-99-120(161-115)130-136(148)135(147)129(119-93-91-109(9)159-119)137-138(130)150-167-149-137/h91-104,111-114H,11-90,105-108H2,1-10H3
InChIKeyVORUSAKUQMPMSF-UHFFFAOYSA-N
MW2445.97 g/mol
LogP50.01
Rot. Bonds97

About 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 177117384) has the molecular formula C146H216F2N6O4S9 and a molecular weight of 2445.97 g/mol. Its IUPAC name is 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID177117384
Molecular FormulaC146H216F2N6O4S9
Molecular Weight2445.97 g/mol
Exact Mass2443.43
IUPAC Name4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5sc(-c6ccc(C7=C8C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c9ccc(-c%10ccc(-c%11c(F)c(F)c(-c%12ccc(C)s%12)c%12nsnc%11%12)s%10)s9)=C8C(=O)N7CC(CCCCCCCCCC)CCCCCCCCCCCC)s6)cc5s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1
InChIInChI=1S/C146H216F2N6O4S9/c1-11-19-27-35-43-51-55-63-71-79-84-111(83-75-67-59-47-39-31-23-15-5)105-151-139(121-94-92-110(10)160-121)131-132(144(151)156)141(153(143(131)155)107-113(86-77-69-61-49-41-33-25-17-7)89-81-73-65-57-53-45-37-29-21-13-3)123-101-97-117(163-123)125-103-127-128(165-125)104-126(166-127)118-98-102-124(164-118)142-134-133(145(157)154(142)108-114(87-78-70-62-50-42-34-26-18-8)90-82-74-66-58-54-46-38-30-22-14-4)140(152(146(134)158)106-112(85-76-68-60-48-40-32-24-16-6)88-80-72-64-56-52-44-36-28-20-12-2)122-100-96-116(162-122)115-95-99-120(161-115)130-136(148)135(147)129(119-93-91-109(9)159-119)137-138(130)150-167-149-137/h91-104,111-114H,11-90,105-108H2,1-10H3
InChIKeyVORUSAKUQMPMSF-UHFFFAOYSA-N
XLogP50.01
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds97
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002445.97
LogP ≤ 550.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 177117384) is 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5sc(-c6ccc(C7=C8C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(c9ccc(-c%10ccc(-c%11c(F)c(F)c(-c%12ccc(C)s%12)c%12nsnc%11%12)s%10)s9)=C8C(=O)N7CC(CCCCCCCCCC)CCCCCCCCCCCC)s6)cc5s4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(C)s1.
What is the InChIKey of 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is VORUSAKUQMPMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H216F2N6O4S9/c1-11-19-27-35-43-51-55-63-71-79-84-111(83-75-67-59-47-39-31-23-15-5)105-151-139(121-94-92-110(10)160-121)131-132(144(151)156)141(153(143(131)155)107-113(86-77-69-61-49-41-33-25-17-7)89-81-73-65-57-53-45-37-29-21-13-3)123-101-97-117(163-123)125-103-127-128(165-125)104-126(166-127)118-98-102-124(164-118)142-134-133(145(157)154(142)108-114(87-78-70-62-50-42-34-26-18-8)90-82-74-66-58-54-46-38-30-22-14-4)140(152(146(134)158)106-112(85-76-68-60-48-40-32-24-16-6)88-80-72-64-56-52-44-36-28-20-12-2)122-100-96-116(162-122)115-95-99-120(161-115)130-136(148)135(147)129(119-93-91-109(9)159-119)137-138(130)150-167-149-137/h91-104,111-114H,11-90,105-108H2,1-10H3.
What are the key properties of 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 2445.97 g/mol, XLogP of 50.01, 97 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5-[2,5-bis(2-decyltetradecyl)-1-[5-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 177117384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).