15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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

C38H23N3O2S — CID 122486370

About 15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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-(10-pyridin-3-ylanthracen-9-yl)-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 122486370) has the molecular formula C38H23N3O2S and a molecular weight of 585.69 g/mol. Its IUPAC name is 15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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-(10-pyridin-3-ylanthracen-9-yl)-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: 122486370
• Molecular Formula: C38H23N3O2S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.15
• IUPAC Name: 15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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(-c4cccnc4)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C38H23N3O2S/c42-44(43)33-18-8-17-31-37(33)41(38(40-31)24-10-2-1-3-11-24)32-20-19-25(22-34(32)44)35-27-13-4-6-15-29(27)36(26-12-9-21-39-23-26)30-16-7-5-14-28(30)35/h1-23H
• InChIKey: JMSWQEBDCGVPOA-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	8.87
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-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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-(10-pyridin-3-ylanthracen-9-yl)-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 122486370) is 15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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-(10-pyridin-3-ylanthracen-9-yl)-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-(10-pyridin-3-ylanthracen-9-yl)-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(-c4cccnc4)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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 JMSWQEBDCGVPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3O2S/c42-44(43)33-18-8-17-31-37(33)41(38(40-31)24-10-2-1-3-11-24)32-20-19-25(22-34(32)44)35-27-13-4-6-15-29(27)36(26-12-9-21-39-23-26)30-16-7-5-14-28(30)35/h1-23H.

What are the key properties of 15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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-(10-pyridin-3-ylanthracen-9-yl)-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 585.69 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-5-(10-pyridin-3-ylanthracen-9-yl)-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 122486370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).