2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol

C55H55F3N2OS — CID 137123917

IUPAC2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(C(F)(F)F)cc5O)sc4c3)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C55H55F3N2OS/c1-3-5-7-9-11-17-31-54(32-18-12-10-8-6-4-2)46-33-37(38-24-30-48-52(34-38)62-53(59-48)45-28-25-39(35-51(45)61)55(56,57)58)23-27-41(46)42-29-26-40(36-47(42)54)60-49-21-15-13-19-43(49)44-20-14-16-22-50(44)60/h13-16,19-30,33-36,61H,3-12,17-18,31-32H2,1-2H3
InChIKeyZEEBMCYLBSYKQN-UHFFFAOYSA-N
MW849.12 g/mol
LogP17.22
Rot. Bonds17

About 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol

2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol (PubChem CID 137123917) has the molecular formula C55H55F3N2OS and a molecular weight of 849.12 g/mol. Its IUPAC name is 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol
PubChem CID137123917
Molecular FormulaC55H55F3N2OS
Molecular Weight849.12 g/mol
Exact Mass848.40
IUPAC Name2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(C(F)(F)F)cc5O)sc4c3)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C55H55F3N2OS/c1-3-5-7-9-11-17-31-54(32-18-12-10-8-6-4-2)46-33-37(38-24-30-48-52(34-38)62-53(59-48)45-28-25-39(35-51(45)61)55(56,57)58)23-27-41(46)42-29-26-40(36-47(42)54)60-49-21-15-13-19-43(49)44-20-14-16-22-50(44)60/h13-16,19-30,33-36,61H,3-12,17-18,31-32H2,1-2H3
InChIKeyZEEBMCYLBSYKQN-UHFFFAOYSA-N
XLogP17.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.12
LogP ≤ 517.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methyl-5-(7-(2-(2-methoxy-5-methylphenyl)benzothiazol-6-yl)-9,9-dioctylfluoren-2-yl)thiophen-3-yl)-2-(2-methyl-5-phenylthiophen-3-yl)perfluorocyclopentene
CID 129833772
n-Phenyl-n-(3-hydroxyphenyl)-7-(benzothiazol-2-yl)-9,9-diethylfluoren-2-ylamine
CID 22052678
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-3-fluorophenol
CID 141679771
2-[[2-[6-Tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-fluorophenol
CID 141679776
2-[[2-(6-Tert-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 141680117
2-[4-[5-(2,2-Dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]-1,3-benzothiazol-2-yl]phenol;platinum
CID 164939730
2-[3-(4-Spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 167089447
2-[6-(9,9-Dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol
CID 136669033
2-(1,3-Benzothiazol-2-yl)-4-carbazol-9-ylphenol
CID 136748852
3-(1,3-Benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 137082980
2-(1,3-Benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol
CID 139200859
3-(6-Fluoro-1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol
CID 136133084

Frequently Asked Questions

What is the IUPAC name of 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol (CID 137123917) is 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(C(F)(F)F)cc5O)sc4c3)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ZEEBMCYLBSYKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55F3N2OS/c1-3-5-7-9-11-17-31-54(32-18-12-10-8-6-4-2)46-33-37(38-24-30-48-52(34-38)62-53(59-48)45-28-25-39(35-51(45)61)55(56,57)58)23-27-41(46)42-29-26-40(36-47(42)54)60-49-21-15-13-19-43(49)44-20-14-16-22-50(44)60/h13-16,19-30,33-36,61H,3-12,17-18,31-32H2,1-2H3.
What are the key properties of 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol?
2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol has a molecular weight of 849.12 g/mol, XLogP of 17.22, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(7-carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 137123917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).