5-(10-phenanthren-9-ylanthracen-9-yl)-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

C47H28N2O2S — CID 122486368

About 5-(10-phenanthren-9-ylanthracen-9-yl)-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-(10-phenanthren-9-ylanthracen-9-yl)-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 122486368) has the molecular formula C47H28N2O2S and a molecular weight of 684.82 g/mol. Its IUPAC name is 5-(10-phenanthren-9-ylanthracen-9-yl)-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-(10-phenanthren-9-ylanthracen-9-yl)-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: 122486368
• Molecular Formula: C47H28N2O2S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.19
• IUPAC Name: 5-(10-phenanthren-9-ylanthracen-9-yl)-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(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C47H28N2O2S/c50-52(51)42-24-12-23-40-46(42)49(47(48-40)29-13-2-1-3-14-29)41-26-25-31(28-43(41)52)44-35-19-8-10-21-37(35)45(38-22-11-9-20-36(38)44)39-27-30-15-4-5-16-32(30)33-17-6-7-18-34(33)39/h1-28H
• InChIKey: RWSGQBLJKOYSNJ-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(10-phenanthren-9-ylanthracen-9-yl)-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-(10-phenanthren-9-ylanthracen-9-yl)-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 122486368) is 5-(10-phenanthren-9-ylanthracen-9-yl)-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-(10-phenanthren-9-ylanthracen-9-yl)-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-(10-phenanthren-9-ylanthracen-9-yl)-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(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 5-(10-phenanthren-9-ylanthracen-9-yl)-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 RWSGQBLJKOYSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2O2S/c50-52(51)42-24-12-23-40-46(42)49(47(48-40)29-13-2-1-3-14-29)41-26-25-31(28-43(41)52)44-35-19-8-10-21-37(35)45(38-22-11-9-20-36(38)44)39-27-30-15-4-5-16-32(30)33-17-6-7-18-34(33)39/h1-28H.

What are the key properties of 5-(10-phenanthren-9-ylanthracen-9-yl)-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-(10-phenanthren-9-ylanthracen-9-yl)-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 684.82 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-phenanthren-9-ylanthracen-9-yl)-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 122486368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).