2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole

C85H126S8 — CID 122380987

IUPAC2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole
SMILESCCCCCCCCCCSC1=C(SCCCCCCCCCC)SC(=Cc2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc(C=C6SC(SCCCCCCCCCC)=C(SCCCCCCCCCC)S6)cc5)ccc3-4)cc2)S1
InChIInChI=1S/C85H126S8/c1-7-13-19-25-29-33-37-43-61-86-81-82(87-62-44-38-34-30-26-20-14-8-2)91-79(90-81)65-69-47-51-71(52-48-69)73-55-57-75-76-58-56-74(68-78(76)85(77(75)67-73,59-41-23-17-11-5)60-42-24-18-12-6)72-53-49-70(50-54-72)66-80-92-83(88-63-45-39-35-31-27-21-15-9-3)84(93-80)89-64-46-40-36-32-28-22-16-10-4/h47-58,65-68H,7-46,59-64H2,1-6H3
InChIKeyPDAIMWNAIZEVQJ-UHFFFAOYSA-N
MW1404.48 g/mol
LogP32.53
Rot. Bonds54

About 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole

2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole (PubChem CID 122380987) has the molecular formula C85H126S8 and a molecular weight of 1404.48 g/mol. Its IUPAC name is 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole
PubChem CID122380987
Molecular FormulaC85H126S8
Molecular Weight1404.48 g/mol
Exact Mass1402.76
IUPAC Name2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole
SMILESCCCCCCCCCCSC1=C(SCCCCCCCCCC)SC(=Cc2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc(C=C6SC(SCCCCCCCCCC)=C(SCCCCCCCCCC)S6)cc5)ccc3-4)cc2)S1
InChIInChI=1S/C85H126S8/c1-7-13-19-25-29-33-37-43-61-86-81-82(87-62-44-38-34-30-26-20-14-8-2)91-79(90-81)65-69-47-51-71(52-48-69)73-55-57-75-76-58-56-74(68-78(76)85(77(75)67-73,59-41-23-17-11-5)60-42-24-18-12-6)72-53-49-70(50-54-72)66-80-92-83(88-63-45-39-35-31-27-21-15-9-3)84(93-80)89-64-46-40-36-32-28-22-16-10-4/h47-58,65-68H,7-46,59-64H2,1-6H3
InChIKeyPDAIMWNAIZEVQJ-UHFFFAOYSA-N
XLogP32.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001404.48
LogP ≤ 532.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole with MolForge

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Related Compounds

7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole (CID 122380987) is 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole is CCCCCCCCCCSC1=C(SCCCCCCCCCC)SC(=Cc2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc(C=C6SC(SCCCCCCCCCC)=C(SCCCCCCCCCC)S6)cc5)ccc3-4)cc2)S1.
What is the InChIKey of 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole?
The InChIKey is PDAIMWNAIZEVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H126S8/c1-7-13-19-25-29-33-37-43-61-86-81-82(87-62-44-38-34-30-26-20-14-8-2)91-79(90-81)65-69-47-51-71(52-48-69)73-55-57-75-76-58-56-74(68-78(76)85(77(75)67-73,59-41-23-17-11-5)60-42-24-18-12-6)72-53-49-70(50-54-72)66-80-92-83(88-63-45-39-35-31-27-21-15-9-3)84(93-80)89-64-46-40-36-32-28-22-16-10-4/h47-58,65-68H,7-46,59-64H2,1-6H3.
What are the key properties of 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole?
2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole has a molecular weight of 1404.48 g/mol, XLogP of 32.53, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 122380987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).