15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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

C39H22N2O2S2 — CID 122486426

About 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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

15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 122486426) has the molecular formula C39H22N2O2S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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: 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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: 122486426
• Molecular Formula: C39H22N2O2S2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.11
• IUPAC Name: 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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: O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)nc3cccc1c32
• InChI: InChI=1S/C39H22N2O2S2/c42-45(43)34-18-8-6-16-31(34)41-38-30(15-9-19-35(38)45)40-39(41)37-28-13-3-1-11-26(28)36(27-12-2-4-14-29(27)37)23-20-21-25-24-10-5-7-17-32(24)44-33(25)22-23/h1-22H
• InChIKey: JYRMVQMFDFEILO-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 122486426) is 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)nc3cccc1c32.

What is the InChIKey of 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 JYRMVQMFDFEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2O2S2/c42-45(43)34-18-8-6-16-31(34)41-38-30(15-9-19-35(38)45)40-39(41)37-28-13-3-1-11-26(28)36(27-12-2-4-14-29(27)37)23-20-21-25-24-10-5-7-17-32(24)44-33(25)22-23/h1-22H.

What are the key properties of 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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?

15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 614.75 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 122486426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).