5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid

C52H54N6O7S — CID 158495990

About 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid

5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid (PubChem CID 158495990) has the molecular formula C52H54N6O7S and a molecular weight of 907.11 g/mol. Its IUPAC name is 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid
• PubChem CID: 158495990
• Molecular Formula: C52H54N6O7S
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.38
• IUPAC Name: 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccc(S(=O)(=O)O)cc4[nH]2)c(=O)oc31.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4[nH]2)c(=O)oc31
• InChI: InChI=1S/C26H27N3O5S.C26H27N3O2/c1-25(2)7-9-29-10-8-26(3,4)20-21(29)17(25)12-14-11-16(24(30)34-22(14)20)23-27-18-6-5-15(35(31,32)33)13-19(18)28-23;1-25(2)9-11-29-12-10-26(3,4)20-21(29)17(25)14-15-13-16(24(30)31-22(15)20)23-27-18-7-5-6-8-19(18)28-23/h5-6,11-13H,7-10H2,1-4H3,(H,27,28)(H,31,32,33);5-8,13-14H,9-12H2,1-4H3,(H,27,28)
• InChIKey: HJHILDGXZVYQPX-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 178.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid?

The IUPAC name of 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid (CID 158495990) is 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid.

What is the SMILES notation for 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid?

The canonical SMILES for 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccc(S(=O)(=O)O)cc4[nH]2)c(=O)oc31.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4[nH]2)c(=O)oc31.

What is the InChIKey of 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid?

The InChIKey is HJHILDGXZVYQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S.C26H27N3O2/c1-25(2)7-9-29-10-8-26(3,4)20-21(29)17(25)12-14-11-16(24(30)34-22(14)20)23-27-18-6-5-15(35(31,32)33)13-19(18)28-23;1-25(2)9-11-29-12-10-26(3,4)20-21(29)17(25)14-15-13-16(24(30)31-22(15)20)23-27-18-7-5-6-8-19(18)28-23/h5-6,11-13H,7-10H2,1-4H3,(H,27,28)(H,31,32,33);5-8,13-14H,9-12H2,1-4H3,(H,27,28).

What are the key properties of 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid?

5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid has a molecular weight of 907.11 g/mol, XLogP of 10.26, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-benzimidazol-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;2-(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)-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 158495990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).