3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine

C56H68N6S — CID 132819777

IUPAC3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(CCCN(C)C)c2ccccc2-c2ccc(/C=C/c3ccc(/C=C/c4ccc5c(c4)C(CCCN(C)C)(CCCN(C)C)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C56H68N6S/c1-59(2)35-13-31-55(32-14-36-60(3)4)49-19-11-9-17-45(49)47-29-23-41(39-51(47)55)21-25-43-27-28-44(54-53(43)57-63-58-54)26-22-42-24-30-48-46-18-10-12-20-50(46)56(52(48)40-42,33-15-37-61(5)6)34-16-38-62(7)8/h9-12,17-30,39-40H,13-16,31-38H2,1-8H3/b25-21+,26-22+
InChIKeySFDRMLCWPUDYJL-CDTUYSNOSA-N
MW857.27 g/mol
LogP11.93
Rot. Bonds20

About 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine

3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine (PubChem CID 132819777) has the molecular formula C56H68N6S and a molecular weight of 857.27 g/mol. Its IUPAC name is 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine
PubChem CID132819777
Molecular FormulaC56H68N6S
Molecular Weight857.27 g/mol
Exact Mass856.52
IUPAC Name3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(CCCN(C)C)c2ccccc2-c2ccc(/C=C/c3ccc(/C=C/c4ccc5c(c4)C(CCCN(C)C)(CCCN(C)C)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C56H68N6S/c1-59(2)35-13-31-55(32-14-36-60(3)4)49-19-11-9-17-45(49)47-29-23-41(39-51(47)55)21-25-43-27-28-44(54-53(43)57-63-58-54)26-22-42-24-30-48-46-18-10-12-20-50(46)56(52(48)40-42,33-15-37-61(5)6)34-16-38-62(7)8/h9-12,17-30,39-40H,13-16,31-38H2,1-8H3/b25-21+,26-22+
InChIKeySFDRMLCWPUDYJL-CDTUYSNOSA-N
XLogP11.93
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.27
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
4-[2-[4-[2-[7-[9,9-bis(2-methylbutyl)-7-[6,6,12,12-tetrakis(2-methylbutyl)indeno[1,2-b]fluoren-2-yl]fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]ethenyl]-7-methyl-2,1,3-benzothiadiazole
CID 72615038
2-ethenyl-9,9-dihexylfluorene
CID 86189845
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium
CID 129260629
4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102147982
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081
5-[9-[5-(dimethylamino)pentyl]-2,7-dimethylfluoren-9-yl]-N,N-dimethylpentan-1-amine
CID 118000276
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
(Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
CID 155609931
2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
CID 101358200

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine (CID 132819777) is 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(CCCN(C)C)c2ccccc2-c2ccc(/C=C/c3ccc(/C=C/c4ccc5c(c4)C(CCCN(C)C)(CCCN(C)C)c4ccccc4-5)c4nsnc34)cc21.
What is the InChIKey of 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is SFDRMLCWPUDYJL-CDTUYSNOSA-N. The full InChI is InChI=1S/C56H68N6S/c1-59(2)35-13-31-55(32-14-36-60(3)4)49-19-11-9-17-45(49)47-29-23-41(39-51(47)55)21-25-43-27-28-44(54-53(43)57-63-58-54)26-22-42-24-30-48-46-18-10-12-20-50(46)56(52(48)40-42,33-15-37-61(5)6)34-16-38-62(7)8/h9-12,17-30,39-40H,13-16,31-38H2,1-8H3/b25-21+,26-22+.
What are the key properties of 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine?
3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 857.27 g/mol, XLogP of 11.93, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-[4-[(E)-2-[9,9-bis[3-(dimethylamino)propyl]fluoren-2-yl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]-9-[3-(dimethylamino)propyl]fluoren-9-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 132819777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).