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

C35H29F3N2O2S — CID 59672316

IUPAC10,10,16,16-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
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4c5ccccc5c5ccccc5c4s2)c(=O)oc31
InChIInChI=1S/C35H29F3N2O2S/c1-33(2)13-15-40-16-14-34(3,4)26-28(40)23(33)17-22-25(35(36,37)38)24(32(41)42-29(22)26)31-39-27-20-11-7-5-9-18(20)19-10-6-8-12-21(19)30(27)43-31/h5-12,17H,13-16H2,1-4H3
InChIKeyCBYXQYOEDUDKQV-UHFFFAOYSA-N
MW598.69 g/mol
LogP9.56
Rot. Bonds1

About 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

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 (PubChem CID 59672316) has the molecular formula C35H29F3N2O2S and a molecular weight of 598.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,10,16,16-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
PubChem CID59672316
Molecular FormulaC35H29F3N2O2S
Molecular Weight598.69 g/mol
Exact Mass598.19
IUPAC Name10,10,16,16-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
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4c5ccccc5c5ccccc5c4s2)c(=O)oc31
InChIInChI=1S/C35H29F3N2O2S/c1-33(2)13-15-40-16-14-34(3,4)26-28(40)23(33)17-22-25(35(36,37)38)24(32(41)42-29(22)26)31-39-27-20-11-7-5-9-18(20)19-10-6-8-12-21(19)30(27)43-31/h5-12,17H,13-16H2,1-4H3
InChIKeyCBYXQYOEDUDKQV-UHFFFAOYSA-N
XLogP9.56
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 59.56
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 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 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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4c5ccccc5c5ccccc5c4s2)c(=O)oc31.
What is the InChIKey of 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?
The InChIKey is CBYXQYOEDUDKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N2O2S/c1-33(2)13-15-40-16-14-34(3,4)26-28(40)23(33)17-22-25(35(36,37)38)24(32(41)42-29(22)26)31-39-27-20-11-7-5-9-18(20)19-10-6-8-12-21(19)30(27)43-31/h5-12,17H,13-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 598.69 g/mol, XLogP of 9.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59672316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).