2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol

C51H48N2O2S2 — CID 139200859

IUPAC2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)ccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21
InChIInChI=1S/C51H48N2O2S2/c1-3-5-7-13-27-51(28-14-8-6-4-2)41-31-35(33-21-25-45(54)39(29-33)49-52-43-15-9-11-17-47(43)56-49)19-23-37(41)38-24-20-36(32-42(38)51)34-22-26-46(55)40(30-34)50-53-44-16-10-12-18-48(44)57-50/h9-12,15-26,29-32,54-55H,3-8,13-14,27-28H2,1-2H3
InChIKeySXPGASKHULAHHW-UHFFFAOYSA-N
MW785.09 g/mol
LogP15.19
Rot. Bonds14

About 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol

2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol (PubChem CID 139200859) has the molecular formula C51H48N2O2S2 and a molecular weight of 785.09 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol
PubChem CID139200859
Molecular FormulaC51H48N2O2S2
Molecular Weight785.09 g/mol
Exact Mass784.32
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)ccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21
InChIInChI=1S/C51H48N2O2S2/c1-3-5-7-13-27-51(28-14-8-6-4-2)41-31-35(33-21-25-45(54)39(29-33)49-52-43-15-9-11-17-47(43)56-49)19-23-37(41)38-24-20-36(32-42(38)51)34-22-26-46(55)40(30-34)50-53-44-16-10-12-18-48(44)57-50/h9-12,15-26,29-32,54-55H,3-8,13-14,27-28H2,1-2H3
InChIKeySXPGASKHULAHHW-UHFFFAOYSA-N
XLogP15.19
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.09
LogP ≤ 515.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-Benzothiazol-2-yl-2-(4-hydroxyphenyl)butan-2-yl]phenol
CID 234772
Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CID 138753339
Benzothiazolyl-beta-naphthol
CID 242058
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
2,5-Bis(benzo[d]thiazol-2-ylmethyl)benzene-1,4-diol
CID 4074217
n-Phenyl-n-(3-hydroxyphenyl)-7-(benzothiazol-2-yl)-9,9-diethylfluoren-2-ylamine
CID 22052678
2-Naphthalenol, 3-(2-benzothiazolyl)-
CID 135590436
3-(Benzo[D]thiazol-2-YL)-[1,1'-biphenyl]-4-OL
CID 135977741
2,5-Bis(benzo[d]thiazol-2-yl)phenol
CID 136449466
2-(1,3-Benzothiazol-2-yl)-6-tert-butyl-4-methylphenol
CID 136650090
Bis[2-(2-benzothiazolyl)phenolato]zinc(II)
CID 135980023

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol (CID 139200859) is 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol is CCCCCCC1(CCCCCC)c2cc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)ccc2-c2ccc(-c3ccc(O)c(-c4nc5ccccc5s4)c3)cc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol?
The InChIKey is SXPGASKHULAHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N2O2S2/c1-3-5-7-13-27-51(28-14-8-6-4-2)41-31-35(33-21-25-45(54)39(29-33)49-52-43-15-9-11-17-47(43)56-49)19-23-37(41)38-24-20-36(32-42(38)51)34-22-26-46(55)40(30-34)50-53-44-16-10-12-18-48(44)57-50/h9-12,15-26,29-32,54-55H,3-8,13-14,27-28H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol?
2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol has a molecular weight of 785.09 g/mol, XLogP of 15.19, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[7-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-9,9-dihexylfluoren-2-yl]phenol is sourced from PubChem (CID 139200859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).