15-phenyl-5-[(E)-2-phenylethenyl]-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

C27H18N2O2S — CID 122486413

About 15-phenyl-5-[(E)-2-phenylethenyl]-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

15-phenyl-5-[(E)-2-phenylethenyl]-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 122486413) has the molecular formula C27H18N2O2S and a molecular weight of 434.52 g/mol. Its IUPAC name is 15-phenyl-5-[(E)-2-phenylethenyl]-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: 15-phenyl-5-[(E)-2-phenylethenyl]-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: 122486413
• Molecular Formula: C27H18N2O2S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.11
• IUPAC Name: 15-phenyl-5-[(E)-2-phenylethenyl]-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(/C=C/c3ccccc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C27H18N2O2S/c30-32(31)24-13-7-12-22-26(24)29(27(28-22)21-10-5-2-6-11-21)23-17-16-20(18-25(23)32)15-14-19-8-3-1-4-9-19/h1-18H/b15-14+
• InChIKey: VRHMYDWCKNSBIT-CCEZHUSRSA-N
• XLogP: 6.01
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-5-[(E)-2-phenylethenyl]-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 15-phenyl-5-[(E)-2-phenylethenyl]-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 122486413) is 15-phenyl-5-[(E)-2-phenylethenyl]-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 15-phenyl-5-[(E)-2-phenylethenyl]-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 15-phenyl-5-[(E)-2-phenylethenyl]-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(/C=C/c3ccccc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 15-phenyl-5-[(E)-2-phenylethenyl]-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 VRHMYDWCKNSBIT-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H18N2O2S/c30-32(31)24-13-7-12-22-26(24)29(27(28-22)21-10-5-2-6-11-21)23-17-16-20(18-25(23)32)15-14-19-8-3-1-4-9-19/h1-18H/b15-14+.

What are the key properties of 15-phenyl-5-[(E)-2-phenylethenyl]-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?

15-phenyl-5-[(E)-2-phenylethenyl]-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 434.52 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-5-[(E)-2-phenylethenyl]-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 122486413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).