5-(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;tri(quinolin-8-yloxy)alumane

C53H44AlN5O5S — CID 161303559

About 5-(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;tri(quinolin-8-yloxy)alumane

5-(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;tri(quinolin-8-yloxy)alumane (PubChem CID 161303559) has the molecular formula C53H44AlN5O5S and a molecular weight of 890.01 g/mol. Its IUPAC name is 5-(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;tri(quinolin-8-yloxy)alumane.

Molecular Properties

• Compound Name: 5-(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;tri(quinolin-8-yloxy)alumane
• PubChem CID: 161303559
• Molecular Formula: C53H44AlN5O5S
• Molecular Weight: 890.01 g/mol
• Exact Mass: 889.29
• IUPAC Name: 5-(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;tri(quinolin-8-yloxy)alumane
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
• InChI: InChI=1S/C26H26N2O2S.3C9H7NO.Al/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-8,13-14H,9-12H2,1-4H3;3*1-6,11H;/q;;;;+3/p-3
• InChIKey: VHYBIJRFKYJMME-UHFFFAOYSA-K
• XLogP: 12.09
• TPSA: 112.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.01
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(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;tri(quinolin-8-yloxy)alumane?

The IUPAC name of 5-(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;tri(quinolin-8-yloxy)alumane (CID 161303559) is 5-(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;tri(quinolin-8-yloxy)alumane.

What is the SMILES notation for 5-(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;tri(quinolin-8-yloxy)alumane?

The canonical SMILES for 5-(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;tri(quinolin-8-yloxy)alumane is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.

What is the InChIKey of 5-(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;tri(quinolin-8-yloxy)alumane?

The InChIKey is VHYBIJRFKYJMME-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H26N2O2S.3C9H7NO.Al/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-8,13-14H,9-12H2,1-4H3;3*1-6,11H;/q;;;;+3/p-3.

What are the key properties of 5-(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;tri(quinolin-8-yloxy)alumane?

5-(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;tri(quinolin-8-yloxy)alumane has a molecular weight of 890.01 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(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;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 161303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).