5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C39H37F3N2O2S — CID 59749761

IUPAC5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21
InChIInChI=1S/C39H37F3N2O2S/c1-36(2,3)20-12-13-22-24(18-20)21-10-8-9-11-23(21)33-30(22)43-34(47-33)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5/h8-13,18-19H,14-17H2,1-7H3
InChIKeyOLHZYTKSEBMXAT-UHFFFAOYSA-N
MW654.80 g/mol
LogP10.86
Rot. Bonds1

About 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59749761) has the molecular formula C39H37F3N2O2S and a molecular weight of 654.80 g/mol. Its IUPAC name is 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID59749761
Molecular FormulaC39H37F3N2O2S
Molecular Weight654.80 g/mol
Exact Mass654.25
IUPAC Name5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21
InChIInChI=1S/C39H37F3N2O2S/c1-36(2,3)20-12-13-22-24(18-20)21-10-8-9-11-23(21)33-30(22)43-34(47-33)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5/h8-13,18-19H,14-17H2,1-7H3
InChIKeyOLHZYTKSEBMXAT-UHFFFAOYSA-N
XLogP10.86
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Related Compounds

Coumarin 545
CID 5237252
C 545T
CID 5112805
3-(7-Cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
CID 58927024
5-(7-Tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 58927026
10,10,16,16-Tetramethyl-5-(7-phenylbenzo[g][1,3]benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672294
5-(1,3-Benzothiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672296
5-Benzo[e][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672303
10,10,16,16-Tetramethyl-5-(5-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672304
10,10,16,16-Tetramethyl-5-(7-phenylbenzo[e][1,3]benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672306
5-Benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672312
10,10,16,16-Tetramethyl-5-(6-phenyl-1,3-benzothiazol-2-yl)-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672314
10,10,16,16-Tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672316

Frequently Asked Questions

What is the IUPAC name of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59749761) is 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC(C)(C)c1ccc2c(c1)c1ccccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21.
What is the InChIKey of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is OLHZYTKSEBMXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N2O2S/c1-36(2,3)20-12-13-22-24(18-20)21-10-8-9-11-23(21)33-30(22)43-34(47-33)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5/h8-13,18-19H,14-17H2,1-7H3.
What are the key properties of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 654.80 g/mol, XLogP of 10.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 59749761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).