5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one

C149H139F3N8O9S3 — CID 161008815

About 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one

5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (PubChem CID 161008815) has the molecular formula C149H139F3N8O9S3 and a molecular weight of 2338.99 g/mol. Its IUPAC name is 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

• Compound Name: 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
• PubChem CID: 161008815
• Molecular Formula: C149H139F3N8O9S3
• Molecular Weight: 2338.99 g/mol
• Exact Mass: 2336.98
• IUPAC Name: 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
• SMILES: CC(C)(C)c1ccc2c(ccc3nc(-c4cc5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)oc32)c1.CC(C)(C)c1ccc2c(ccc3nc(-c4cc5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)sc32)c1.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2cc1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1
• InChI: InChI=1S/C41H33F3N2O2S.C40H34N2O2S.C34H36N2O3.C34H36N2O2S/c42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39;43-40-35(39-41-36-21-18-31-22-30(29-14-8-3-9-15-29)17-20-34(31)38(36)45-39)23-32-16-19-33(24-37(32)44-40)42(25-27-10-4-1-5-11-27)26-28-12-6-2-7-13-28;1-32(2,3)21-9-10-22-19(16-21)8-11-25-29(22)38-30(35-25)23-17-20-18-24-27-26(28(20)39-31(23)37)34(6,7)13-15-36(27)14-12-33(24,4)5;1-32(2,3)21-9-10-22-19(16-21)8-11-25-29(22)39-30(35-25)23-17-20-18-24-27-26(28(20)38-31(23)37)34(6,7)13-15-36(27)14-12-33(24,4)5/h1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2;1-2,4-7,10-13,16-24,29H,3,8-9,14-15,25-26H2;2*8-11,16-18H,12-15H2,1-7H3
• InChIKey: TWWAQOVCRGWGGG-UHFFFAOYSA-N
• XLogP: 38.88
• TPSA: 198.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.99
LogP ≤ 5	38.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?

The IUPAC name of 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (CID 161008815) is 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.

What is the SMILES notation for 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?

The canonical SMILES for 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is CC(C)(C)c1ccc2c(ccc3nc(-c4cc5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)oc32)c1.CC(C)(C)c1ccc2c(ccc3nc(-c4cc5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)sc32)c1.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2cc1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.

What is the InChIKey of 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?

The InChIKey is TWWAQOVCRGWGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F3N2O2S.C40H34N2O2S.C34H36N2O3.C34H36N2O2S/c42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39;43-40-35(39-41-36-21-18-31-22-30(29-14-8-3-9-15-29)17-20-34(31)38(36)45-39)23-32-16-19-33(24-37(32)44-40)42(25-27-10-4-1-5-11-27)26-28-12-6-2-7-13-28;1-32(2,3)21-9-10-22-19(16-21)8-11-25-29(22)38-30(35-25)23-17-20-18-24-27-26(28(20)39-31(23)37)34(6,7)13-15-36(27)14-12-33(24,4)5;1-32(2,3)21-9-10-22-19(16-21)8-11-25-29(22)39-30(35-25)23-17-20-18-24-27-26(28(20)38-31(23)37)34(6,7)13-15-36(27)14-12-33(24,4)5/h1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2;1-2,4-7,10-13,16-24,29H,3,8-9,14-15,25-26H2;2*8-11,16-18H,12-15H2,1-7H3.

What are the key properties of 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?

5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 2338.99 g/mol, XLogP of 38.88, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzoxazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 161008815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).