3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C47H31N2OPS — CID 122487000

About 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122487000) has the molecular formula C47H31N2OPS and a molecular weight of 702.82 g/mol. Its IUPAC name is 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 122487000
• Molecular Formula: C47H31N2OPS
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.19
• IUPAC Name: 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• SMILES: CCc1nc2cccc3c2n1-c1c(-c2c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc24)cccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C47H31N2OPS/c1-2-43-48-38-22-13-24-40-47(38)49(43)46-37(21-12-23-39(46)51(40,50)30-14-4-3-5-15-30)45-35-19-8-6-17-33(35)44(34-18-7-9-20-36(34)45)29-26-27-32-31-16-10-11-25-41(31)52-42(32)28-29/h3-28H,2H2,1H3
• InChIKey: OXHLXIYULXOAJK-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 34.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (CID 122487000) is 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is CCc1nc2cccc3c2n1-c1c(-c2c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc24)cccc1P3(=O)c1ccccc1.

What is the InChIKey of 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is OXHLXIYULXOAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N2OPS/c1-2-43-48-38-22-13-24-40-47(38)49(43)46-37(21-12-23-39(46)51(40,50)30-14-4-3-5-15-30)45-35-19-8-6-17-33(35)44(34-18-7-9-20-36(34)45)29-26-27-32-31-16-10-11-25-41(31)52-42(32)28-29/h3-28H,2H2,1H3.

What are the key properties of 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 702.82 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122487000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).