5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde

C132H158F2N2O2S15 — CID 134195420

IUPAC5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6c(F)c(F)c(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10cc(CCCCCCCC)c(-c%11ccc(-c%12sc(C=O)cc%12CCCCCCCC)s%11)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7nsnc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C132H158F2N2O2S15/c1-13-25-33-37-41-45-53-87-73-95(81-137)143-125(87)105-65-67-107(145-105)127-89(55-47-43-39-35-27-15-3)75-109(147-127)111-77-97-115(101-61-57-91(139-101)69-83(21-9)49-29-17-5)131-99(117(129(97)149-111)103-63-59-93(141-103)71-85(23-11)51-31-19-7)79-113(151-131)119-121(133)122(134)120(124-123(119)135-153-136-124)114-80-100-118(104-64-60-94(142-104)72-86(24-12)52-32-20-8)130-98(116(132(100)152-114)102-62-58-92(140-102)70-84(22-10)50-30-18-6)78-112(150-130)110-76-90(56-48-44-40-36-28-16-4)128(148-110)108-68-66-106(146-108)126-88(74-96(82-138)144-126)54-46-42-38-34-26-14-2/h57-68,73-86H,13-56,69-72H2,1-12H3
InChIKeyZDKSMKVGSLWRLS-UHFFFAOYSA-N
MW2323.73 g/mol
LogP49.72
Rot. Bonds66

About 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde

5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde (PubChem CID 134195420) has the molecular formula C132H158F2N2O2S15 and a molecular weight of 2323.73 g/mol. Its IUPAC name is 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde
PubChem CID134195420
Molecular FormulaC132H158F2N2O2S15
Molecular Weight2323.73 g/mol
Exact Mass2320.81
IUPAC Name5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6c(F)c(F)c(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10cc(CCCCCCCC)c(-c%11ccc(-c%12sc(C=O)cc%12CCCCCCCC)s%11)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7nsnc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C132H158F2N2O2S15/c1-13-25-33-37-41-45-53-87-73-95(81-137)143-125(87)105-65-67-107(145-105)127-89(55-47-43-39-35-27-15-3)75-109(147-127)111-77-97-115(101-61-57-91(139-101)69-83(21-9)49-29-17-5)131-99(117(129(97)149-111)103-63-59-93(141-103)71-85(23-11)51-31-19-7)79-113(151-131)119-121(133)122(134)120(124-123(119)135-153-136-124)114-80-100-118(104-64-60-94(142-104)72-86(24-12)52-32-20-8)130-98(116(132(100)152-114)102-62-58-92(140-102)70-84(22-10)50-30-18-6)78-112(150-130)110-76-90(56-48-44-40-36-28-16-4)128(148-110)108-68-66-106(146-108)126-88(74-96(82-138)144-126)54-46-42-38-34-26-14-2/h57-68,73-86H,13-56,69-72H2,1-12H3
InChIKeyZDKSMKVGSLWRLS-UHFFFAOYSA-N
XLogP49.72
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds66
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002323.73
LogP ≤ 549.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde (CID 134195420) is 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde is CCCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6c(F)c(F)c(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(-c%10cc(CCCCCCCC)c(-c%11ccc(-c%12sc(C=O)cc%12CCCCCCCC)s%11)s%10)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7nsnc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1.
What is the InChIKey of 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
The InChIKey is ZDKSMKVGSLWRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H158F2N2O2S15/c1-13-25-33-37-41-45-53-87-73-95(81-137)143-125(87)105-65-67-107(145-105)127-89(55-47-43-39-35-27-15-3)75-109(147-127)111-77-97-115(101-61-57-91(139-101)69-83(21-9)49-29-17-5)131-99(117(129(97)149-111)103-63-59-93(141-103)71-85(23-11)51-31-19-7)79-113(151-131)119-121(133)122(134)120(124-123(119)135-153-136-124)114-80-100-118(104-64-60-94(142-104)72-86(24-12)52-32-20-8)130-98(116(132(100)152-114)102-62-58-92(140-102)70-84(22-10)50-30-18-6)78-112(150-130)110-76-90(56-48-44-40-36-28-16-4)128(148-110)108-68-66-106(146-108)126-88(74-96(82-138)144-126)54-46-42-38-34-26-14-2/h57-68,73-86H,13-56,69-72H2,1-12H3.
What are the key properties of 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde has a molecular weight of 2323.73 g/mol, XLogP of 49.72, 66 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-[5-[5-(5-formyl-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde is sourced from PubChem (CID 134195420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).