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

C40H28F3N2OPtS2- — CID 164939730

IUPAC2-[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
SMILESCC(C)(C)Cc1ccc2c(ccc3c2sc2c(-c4[c-]cccc4)nc(-c4cccc5sc(-c6ccccc6O)nc45)c(C(F)(F)F)c23)c1.[Pt]
InChIInChI=1S/C40H28F3N2OS2.Pt/c1-39(2,3)21-22-16-18-25-24(20-22)17-19-27-31-32(40(41,42)43)35(44-33(37(31)48-36(25)27)23-10-5-4-6-11-23)28-13-9-15-30-34(28)45-38(47-30)26-12-7-8-14-29(26)46;/h4-10,12-20,46H,21H2,1-3H3;/q-1;
InChIKeyMKHTUNTYVRIPFZ-UHFFFAOYSA-N
MW868.88 g/mol
LogP12.32
Rot. Bonds4

About 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

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 (PubChem CID 164939730) has the molecular formula C40H28F3N2OPtS2- and a molecular weight of 868.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID164939730
Molecular FormulaC40H28F3N2OPtS2-
Molecular Weight868.88 g/mol
Exact Mass868.12
IUPAC Name2-[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
SMILESCC(C)(C)Cc1ccc2c(ccc3c2sc2c(-c4[c-]cccc4)nc(-c4cccc5sc(-c6ccccc6O)nc45)c(C(F)(F)F)c23)c1.[Pt]
InChIInChI=1S/C40H28F3N2OS2.Pt/c1-39(2,3)21-22-16-18-25-24(20-22)17-19-27-31-32(40(41,42)43)35(44-33(37(31)48-36(25)27)23-10-5-4-6-11-23)28-13-9-15-30-34(28)45-38(47-30)26-12-7-8-14-29(26)46;/h4-10,12-20,46H,21H2,1-3H3;/q-1;
InChIKeyMKHTUNTYVRIPFZ-UHFFFAOYSA-N
XLogP12.32
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.88
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-Tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]phenol;platinum
CID 177110885
2-[6-(7-Carbazol-9-yl-9,9-dioctylfluoren-2-yl)-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)phenol
CID 137123917
2-[[2-(6-Tert-butyl-4-phenanthren-9-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 141681323
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
CID 164939731
2-(1,3-Benzothiazol-2-yl)-4-fluorophenol;2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol;ZINC
CID 135981533
Bis(2-(1,3-benzothiazol-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenol);ZINC
CID 136060704
3,6-Bis(benzo[e][1,3]benzothiazol-2-yl)naphthalen-2-ol
CID 136069945
Bis(2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol);ZINC
CID 136074701
Bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);ZINC
CID 136074705
Bis(2-(5-phenylbenzo[e][1,3]benzothiazol-2-yl)phenol);ZINC
CID 136074711
Bis(2-(4-phenyl-1,3-benzothiazol-2-yl)phenol);ZINC
CID 136074712
Bis(2-(5-phenylbenzo[g][1,3]benzothiazol-2-yl)phenol);ZINC
CID 136074715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Cc1ccc2c(ccc3c2sc2c(-c4[c-]cccc4)nc(-c4cccc5sc(-c6ccccc6O)nc45)c(C(F)(F)F)c23)c1.[Pt].
What is the InChIKey of 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?
The InChIKey is MKHTUNTYVRIPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F3N2OS2.Pt/c1-39(2,3)21-22-16-18-25-24(20-22)17-19-27-31-32(40(41,42)43)35(44-33(37(31)48-36(25)27)23-10-5-4-6-11-23)28-13-9-15-30-34(28)45-38(47-30)26-12-7-8-14-29(26)46;/h4-10,12-20,46H,21H2,1-3H3;/q-1;.
What are the key properties of 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?
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 has a molecular weight of 868.88 g/mol, XLogP of 12.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164939730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).