5-(6,9-ditert-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

C43H45F3N2O2S — CID 59749769

IUPAC5-(6,9-ditert-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)c1cc(C(C)(C)C)ccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21
InChIInChI=1S/C43H45F3N2O2S/c1-39(2,3)22-11-13-24-26(19-22)27-20-23(40(4,5)6)12-14-25(27)36-33(24)47-37(51-36)30-31(43(44,45)46)28-21-29-34-32(35(28)50-38(30)49)42(9,10)16-18-48(34)17-15-41(29,7)8/h11-14,19-21H,15-18H2,1-10H3
InChIKeyDAHTYHSMXYSVMG-UHFFFAOYSA-N
MW710.91 g/mol
LogP12.16
Rot. Bonds1

About 5-(6,9-ditert-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-(6,9-ditert-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 59749769) has the molecular formula C43H45F3N2O2S and a molecular weight of 710.91 g/mol. Its IUPAC name is 5-(6,9-ditert-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-(6,9-ditert-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 CID59749769
Molecular FormulaC43H45F3N2O2S
Molecular Weight710.91 g/mol
Exact Mass710.32
IUPAC Name5-(6,9-ditert-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)c1cc(C(C)(C)C)ccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21
InChIInChI=1S/C43H45F3N2O2S/c1-39(2,3)22-11-13-24-26(19-22)27-20-23(40(4,5)6)12-14-25(27)36-33(24)47-37(51-36)30-31(43(44,45)46)28-21-29-34-32(35(28)50-38(30)49)42(9,10)16-18-48(34)17-15-41(29,7)8/h11-14,19-21H,15-18H2,1-10H3
InChIKeyDAHTYHSMXYSVMG-UHFFFAOYSA-N
XLogP12.16
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 512.16
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-(6,9-ditert-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(6,9-ditert-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-(6,9-ditert-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 59749769) is 5-(6,9-ditert-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-(6,9-ditert-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-(6,9-ditert-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)c1cc(C(C)(C)C)ccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21.
What is the InChIKey of 5-(6,9-ditert-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 DAHTYHSMXYSVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N2O2S/c1-39(2,3)22-11-13-24-26(19-22)27-20-23(40(4,5)6)12-14-25(27)36-33(24)47-37(51-36)30-31(43(44,45)46)28-21-29-34-32(35(28)50-38(30)49)42(9,10)16-18-48(34)17-15-41(29,7)8/h11-14,19-21H,15-18H2,1-10H3.
What are the key properties of 5-(6,9-ditert-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-(6,9-ditert-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 710.91 g/mol, XLogP of 12.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,9-ditert-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 59749769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).