15-ethyl-3-(10-pyridin-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

C34H23N3O2S — CID 122486583

About 15-ethyl-3-(10-pyridin-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-ethyl-3-(10-pyridin-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 122486583) has the molecular formula C34H23N3O2S and a molecular weight of 537.64 g/mol. Its IUPAC name is 15-ethyl-3-(10-pyridin-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-ethyl-3-(10-pyridin-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: 122486583
• Molecular Formula: C34H23N3O2S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.15
• IUPAC Name: 15-ethyl-3-(10-pyridin-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: CCc1nc2cccc3c2n1-c1c(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)cccc1S3(=O)=O
• InChI: InChI=1S/C34H23N3O2S/c1-2-30-36-27-16-8-18-29-34(27)37(30)33-26(15-7-17-28(33)40(29,38)39)32-24-13-5-3-11-22(24)31(21-10-9-19-35-20-21)23-12-4-6-14-25(23)32/h3-20H,2H2,1H3
• InChIKey: QGQOUIWEAXDLER-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	7.77
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-ethyl-3-(10-pyridin-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-ethyl-3-(10-pyridin-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 122486583) is 15-ethyl-3-(10-pyridin-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-ethyl-3-(10-pyridin-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-ethyl-3-(10-pyridin-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 CCc1nc2cccc3c2n1-c1c(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)cccc1S3(=O)=O.

What is the InChIKey of 15-ethyl-3-(10-pyridin-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 QGQOUIWEAXDLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O2S/c1-2-30-36-27-16-8-18-29-34(27)37(30)33-26(15-7-17-28(33)40(29,38)39)32-24-13-5-3-11-22(24)31(21-10-9-19-35-20-21)23-12-4-6-14-25(23)32/h3-20H,2H2,1H3.

What are the key properties of 15-ethyl-3-(10-pyridin-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-ethyl-3-(10-pyridin-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 537.64 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-3-(10-pyridin-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 122486583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).