12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide

C32H22N2O2S — CID 122486640

About 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide

12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide (PubChem CID 122486640) has the molecular formula C32H22N2O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide
• PubChem CID: 122486640
• Molecular Formula: C32H22N2O2S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.14
• IUPAC Name: 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide
• SMILES: Cc1nc2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc3c2n1-c1ccccc1S3(=O)=O
• InChI: InChI=1S/C32H22N2O2S/c1-21-33-31-27(16-17-30-32(31)34(21)28-14-8-9-15-29(28)37(30,35)36)26-19-24(22-10-4-2-5-11-22)18-25(20-26)23-12-6-3-7-13-23/h2-20H,1H3
• InChIKey: XZGKFJZBFCVLCW-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

The IUPAC name of 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide (CID 122486640) is 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide.

What is the SMILES notation for 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

The canonical SMILES for 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide is Cc1nc2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc3c2n1-c1ccccc1S3(=O)=O.

What is the InChIKey of 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

The InChIKey is XZGKFJZBFCVLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O2S/c1-21-33-31-27(16-17-30-32(31)34(21)28-14-8-9-15-29(28)37(30,35)36)26-19-24(22-10-4-2-5-11-22)18-25(20-26)23-12-6-3-7-13-23/h2-20H,1H3.

What are the key properties of 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide has a molecular weight of 498.61 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-diphenylphenyl)-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).