4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione

C27H19BrF3N3O2S — CID 91018844

IUPAC4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3Cc3c(O)n(-c4ccc(C(F)(F)F)cc4)c(=S)n32)cc1
InChIInChI=1S/C27H19BrF3N3O2S/c1-36-18-9-2-14(3-10-18)24-23-20(19-12-16(28)6-11-21(19)32-23)13-22-25(35)33(26(37)34(22)24)17-7-4-15(5-8-17)27(29,30)31/h2-12,24,32,35H,13H2,1H3
InChIKeyNEEZPYXSAPWZKU-UHFFFAOYSA-N
MW586.43 g/mol
LogP7.53
Rot. Bonds3

About 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione

4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione (PubChem CID 91018844) has the molecular formula C27H19BrF3N3O2S and a molecular weight of 586.43 g/mol. Its IUPAC name is 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione.

Molecular Properties

Compound Name4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione
PubChem CID91018844
Molecular FormulaC27H19BrF3N3O2S
Molecular Weight586.43 g/mol
Exact Mass585.03
IUPAC Name4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3Cc3c(O)n(-c4ccc(C(F)(F)F)cc4)c(=S)n32)cc1
InChIInChI=1S/C27H19BrF3N3O2S/c1-36-18-9-2-14(3-10-18)24-23-20(19-12-16(28)6-11-21(19)32-23)13-22-25(35)33(26(37)34(22)24)17-7-4-15(5-8-17)27(29,30)31/h2-12,24,32,35H,13H2,1H3
InChIKeyNEEZPYXSAPWZKU-UHFFFAOYSA-N
XLogP7.53
TPSA55.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.43
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione?
The IUPAC name of 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione (CID 91018844) is 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione.
What is the SMILES notation for 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione?
The canonical SMILES for 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione is COc1ccc(C2c3[nH]c4ccc(Br)cc4c3Cc3c(O)n(-c4ccc(C(F)(F)F)cc4)c(=S)n32)cc1.
What is the InChIKey of 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione?
The InChIKey is NEEZPYXSAPWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF3N3O2S/c1-36-18-9-2-14(3-10-18)24-23-20(19-12-16(28)6-11-21(19)32-23)13-22-25(35)33(26(37)34(22)24)17-7-4-15(5-8-17)27(29,30)31/h2-12,24,32,35H,13H2,1H3.
What are the key properties of 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione?
4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione has a molecular weight of 586.43 g/mol, XLogP of 7.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-14-hydroxy-10-(4-methoxyphenyl)-13-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaene-12-thione is sourced from PubChem (CID 91018844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).