11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

C41H28N2O2S — CID 122486632

About 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486632) has the molecular formula C41H28N2O2S and a molecular weight of 612.75 g/mol. Its IUPAC name is 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 122486632
• Molecular Formula: C41H28N2O2S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.19
• IUPAC Name: 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: CCc1nc2cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5ccccc5c4)c3)cc3c2n1-c1ccccc1S3(=O)=O
• InChI: InChI=1S/C41H28N2O2S/c1-2-40-42-36-24-35(25-39-41(36)43(40)37-13-7-8-14-38(37)46(39,44)45)34-22-32(30-17-15-26-9-3-5-11-28(26)19-30)21-33(23-34)31-18-16-27-10-4-6-12-29(27)20-31/h3-25H,2H2,1H3
• InChIKey: JWHPULKFALFUDC-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486632) is 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is CCc1nc2cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5ccccc5c4)c3)cc3c2n1-c1ccccc1S3(=O)=O.

What is the InChIKey of 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is JWHPULKFALFUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O2S/c1-2-40-42-36-24-35(25-39-41(36)43(40)37-13-7-8-14-38(37)46(39,44)45)34-22-32(30-17-15-26-9-3-5-11-28(26)19-30)21-33(23-34)31-18-16-27-10-4-6-12-29(27)20-31/h3-25H,2H2,1H3.

What are the key properties of 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 612.75 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-dinaphthalen-2-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).