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

C63H68N2S2 — CID 101358200

IUPAC2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(/C=C/c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2ccc(/C=C/c3ccc(-c4nc5ccccc5s4)cc3)cc21
InChIInChI=1S/C63H68N2S2/c1-3-5-7-9-11-13-15-21-43-63(44-22-16-14-12-10-8-6-4-2)55-45-49(29-27-47-31-37-51(38-32-47)61-64-57-23-17-19-25-59(57)66-61)35-41-53(55)54-42-36-50(46-56(54)63)30-28-48-33-39-52(40-34-48)62-65-58-24-18-20-26-60(58)67-62/h17-20,23-42,45-46H,3-16,21-22,43-44H2,1-2H3/b29-27+,30-28+
InChIKeyNVNDEEOQIPDZHW-QAVVBOBSSA-N
MW917.38 g/mol
LogP19.91
Rot. Bonds24

About 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

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 (PubChem CID 101358200) has the molecular formula C63H68N2S2 and a molecular weight of 917.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
PubChem CID101358200
Molecular FormulaC63H68N2S2
Molecular Weight917.38 g/mol
Exact Mass916.48
IUPAC Name2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(/C=C/c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2ccc(/C=C/c3ccc(-c4nc5ccccc5s4)cc3)cc21
InChIInChI=1S/C63H68N2S2/c1-3-5-7-9-11-13-15-21-43-63(44-22-16-14-12-10-8-6-4-2)55-45-49(29-27-47-31-37-51(38-32-47)61-64-57-23-17-19-25-59(57)66-61)35-41-53(55)54-42-36-50(46-56(54)63)30-28-48-33-39-52(40-34-48)62-65-58-24-18-20-26-60(58)67-62/h17-20,23-42,45-46H,3-16,21-22,43-44H2,1-2H3/b29-27+,30-28+
InChIKeyNVNDEEOQIPDZHW-QAVVBOBSSA-N
XLogP19.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.38
LogP ≤ 519.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102147982
9-[4-[(E)-2-[7-[7-[7-[7-[7-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]ethenyl]phenyl]carbazole
CID 164784808
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
9,9-dihexyl-N,N-diphenyl-7-[(E)-2-pyridin-4-ylethenyl]fluoren-2-amine
CID 102507465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC1(CCCCCCCCCC)c2cc(/C=C/c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2ccc(/C=C/c3ccc(-c4nc5ccccc5s4)cc3)cc21.
What is the InChIKey of 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?
The InChIKey is NVNDEEOQIPDZHW-QAVVBOBSSA-N. The full InChI is InChI=1S/C63H68N2S2/c1-3-5-7-9-11-13-15-21-43-63(44-22-16-14-12-10-8-6-4-2)55-45-49(29-27-47-31-37-51(38-32-47)61-64-57-23-17-19-25-59(57)66-61)35-41-53(55)54-42-36-50(46-56(54)63)30-28-48-33-39-52(40-34-48)62-65-58-24-18-20-26-60(58)67-62/h17-20,23-42,45-46H,3-16,21-22,43-44H2,1-2H3/b29-27+,30-28+.
What are the key properties of 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?
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 has a molecular weight of 917.38 g/mol, XLogP of 19.91, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101358200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).