5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C35H22N2O2S — CID 122486389

About 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486389) has the molecular formula C35H22N2O2S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 122486389
• Molecular Formula: C35H22N2O2S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.14
• IUPAC Name: 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: O=S1(=O)c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C35H22N2O2S/c38-40(39)32-12-6-11-30-34(32)37(35(36-30)26-8-2-1-3-9-26)31-20-19-29(22-33(31)40)25-15-13-24(14-16-25)28-18-17-23-7-4-5-10-27(23)21-28/h1-22H
• InChIKey: PKKPGBHPASVGBG-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486389) is 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is O=S1(=O)c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is PKKPGBHPASVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2O2S/c38-40(39)32-12-6-11-30-34(32)37(35(36-30)26-8-2-1-3-9-26)31-20-19-29(22-33(31)40)25-15-13-24(14-16-25)28-18-17-23-7-4-5-10-27(23)21-28/h1-22H.

What are the key properties of 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 534.64 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-naphthalen-2-ylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).