5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile

C52H46N6O4S2 — CID 59069756

About 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile

5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile (PubChem CID 59069756) has the molecular formula C52H46N6O4S2 and a molecular weight of 883.11 g/mol. Its IUPAC name is 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile.

Molecular Properties

• Compound Name: 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
• PubChem CID: 59069756
• Molecular Formula: C52H46N6O4S2
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.30
• IUPAC Name: 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C#N)c(-c2nc4cc5cc6sc(-c7c(C#N)c8cc9c%10c(c8oc7=O)C(C)(C)CCN%10CCC9(C)C)nc6cc5cc4s2)c(=O)oc31
• InChI: InChI=1S/C52H46N6O4S2/c1-49(2)9-13-57-15-11-51(5,6)39-41(57)31(49)21-27-29(23-53)37(47(59)61-43(27)39)45-55-33-17-25-20-36-34(18-26(25)19-35(33)63-45)56-46(64-36)38-30(24-54)28-22-32-42-40(44(28)62-48(38)60)52(7,8)12-16-58(42)14-10-50(32,3)4/h17-22H,9-16H2,1-8H3
• InChIKey: WEDKCFYMVGLGGY-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 140.26 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

The IUPAC name of 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile (CID 59069756) is 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile.

What is the SMILES notation for 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

The canonical SMILES for 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C#N)c(-c2nc4cc5cc6sc(-c7c(C#N)c8cc9c%10c(c8oc7=O)C(C)(C)CCN%10CCC9(C)C)nc6cc5cc4s2)c(=O)oc31.

What is the InChIKey of 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

The InChIKey is WEDKCFYMVGLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N6O4S2/c1-49(2)9-13-57-15-11-51(5,6)39-41(57)31(49)21-27-29(23-53)37(47(59)61-43(27)39)45-55-33-17-25-20-36-34(18-26(25)19-35(33)63-45)56-46(64-36)38-30(24-54)28-22-32-42-40(44(28)62-48(38)60)52(7,8)12-16-58(42)14-10-50(32,3)4/h17-22H,9-16H2,1-8H3.

What are the key properties of 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile has a molecular weight of 883.11 g/mol, XLogP of 11.69, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(6-cyano-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile is sourced from PubChem (CID 59069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).