[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane

C112H120N2SSi2 — CID 168726795

IUPAC[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)ccc4-5)c4nsnc34)cc21
InChIInChI=1S/C112H120N2SSi2/c1-5-9-13-17-21-43-77-111(78-44-22-18-14-10-6-2)105-81-87(85-59-67-97(68-60-85)116(91-47-31-25-32-48-91,92-49-33-26-34-50-92)93-51-35-27-36-52-93)63-71-101(105)103-73-65-89(83-107(103)111)99-75-76-100(110-109(99)113-115-114-110)90-66-74-104-102-72-64-88(82-106(102)112(108(104)84-90,79-45-23-19-15-11-7-3)80-46-24-20-16-12-8-4)86-61-69-98(70-62-86)117(94-53-37-28-38-54-94,95-55-39-29-40-56-95)96-57-41-30-42-58-96/h25-42,47-76,81-84H,5-24,43-46,77-80H2,1-4H3
InChIKeyJYNDMMHIYFJFNJ-UHFFFAOYSA-N
MW1582.44 g/mol
LogP26.65
Rot. Bonds40

About [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane

[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane (PubChem CID 168726795) has the molecular formula C112H120N2SSi2 and a molecular weight of 1582.44 g/mol. Its IUPAC name is [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
PubChem CID168726795
Molecular FormulaC112H120N2SSi2
Molecular Weight1582.44 g/mol
Exact Mass1580.87
IUPAC Name[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)ccc4-5)c4nsnc34)cc21
InChIInChI=1S/C112H120N2SSi2/c1-5-9-13-17-21-43-77-111(78-44-22-18-14-10-6-2)105-81-87(85-59-67-97(68-60-85)116(91-47-31-25-32-48-91,92-49-33-26-34-50-92)93-51-35-27-36-52-93)63-71-101(105)103-73-65-89(83-107(103)111)99-75-76-100(110-109(99)113-115-114-110)90-66-74-104-102-72-64-88(82-106(102)112(108(104)84-90,79-45-23-19-15-11-7-3)80-46-24-20-16-12-8-4)86-61-69-98(70-62-86)117(94-53-37-28-38-54-94,95-55-39-29-40-56-95)96-57-41-30-42-58-96/h25-42,47-76,81-84H,5-24,43-46,77-80H2,1-4H3
InChIKeyJYNDMMHIYFJFNJ-UHFFFAOYSA-N
XLogP26.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001582.44
LogP ≤ 526.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane with MolForge

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Related Compounds

4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane
CID 158284565
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 21042257
4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 59004850
(4-methylphenyl)-[4-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-phenyl-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]silane
CID 123637096
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene
CID 59816926

Frequently Asked Questions

What is the IUPAC name of [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane?
The IUPAC name of [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane (CID 168726795) is [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane.
What is the SMILES notation for [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane?
The canonical SMILES for [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)cc6)ccc4-5)c4nsnc34)cc21.
What is the InChIKey of [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane?
The InChIKey is JYNDMMHIYFJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H120N2SSi2/c1-5-9-13-17-21-43-77-111(78-44-22-18-14-10-6-2)105-81-87(85-59-67-97(68-60-85)116(91-47-31-25-32-48-91,92-49-33-26-34-50-92)93-51-35-27-36-52-93)63-71-101(105)103-73-65-89(83-107(103)111)99-75-76-100(110-109(99)113-115-114-110)90-66-74-104-102-72-64-88(82-106(102)112(108(104)84-90,79-45-23-19-15-11-7-3)80-46-24-20-16-12-8-4)86-61-69-98(70-62-86)117(94-53-37-28-38-54-94,95-55-39-29-40-56-95)96-57-41-30-42-58-96/h25-42,47-76,81-84H,5-24,43-46,77-80H2,1-4H3.
What are the key properties of [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane?
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane has a molecular weight of 1582.44 g/mol, XLogP of 26.65, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168726795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).