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

C37H31F3N2O2S — CID 59672294

IUPAC10,10,16,16-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
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4ccc5cc(-c6ccccc6)ccc5c4s2)c(=O)oc31
InChIInChI=1S/C37H31F3N2O2S/c1-35(2)14-16-42-17-15-36(3,4)29-30(42)25(35)19-24-28(37(38,39)40)27(34(43)44-31(24)29)33-41-26-13-11-22-18-21(20-8-6-5-7-9-20)10-12-23(22)32(26)45-33/h5-13,18-19H,14-17H2,1-4H3
InChIKeyBZJHNBXCYJBZMO-UHFFFAOYSA-N
MW624.73 g/mol
LogP10.08
Rot. Bonds2

About 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

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 (PubChem CID 59672294) has the molecular formula C37H31F3N2O2S and a molecular weight of 624.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,10,16,16-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
PubChem CID59672294
Molecular FormulaC37H31F3N2O2S
Molecular Weight624.73 g/mol
Exact Mass624.21
IUPAC Name10,10,16,16-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
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4ccc5cc(-c6ccccc6)ccc5c4s2)c(=O)oc31
InChIInChI=1S/C37H31F3N2O2S/c1-35(2)14-16-42-17-15-36(3,4)29-30(42)25(35)19-24-28(37(38,39)40)27(34(43)44-31(24)29)33-41-26-13-11-22-18-21(20-8-6-5-7-9-20)10-12-23(22)32(26)45-33/h5-13,18-19H,14-17H2,1-4H3
InChIKeyBZJHNBXCYJBZMO-UHFFFAOYSA-N
XLogP10.08
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(-c2nc4ccc5cc(-c6ccccc6)ccc5c4s2)c(=O)oc31.
What is the InChIKey of 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?
The InChIKey is BZJHNBXCYJBZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O2S/c1-35(2)14-16-42-17-15-36(3,4)29-30(42)25(35)19-24-28(37(38,39)40)27(34(43)44-31(24)29)33-41-26-13-11-22-18-21(20-8-6-5-7-9-20)10-12-23(22)32(26)45-33/h5-13,18-19H,14-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 624.73 g/mol, XLogP of 10.08, 2 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-(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 is sourced from PubChem (CID 59672294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).