5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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

C37H22N4O2S — CID 122486406

About 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 122486406) has the molecular formula C37H22N4O2S and a molecular weight of 586.68 g/mol. Its IUPAC name is 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-[4-(1,10-phenanthrolin-2-yl)phenyl]-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: 122486406
• Molecular Formula: C37H22N4O2S
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.15
• IUPAC Name: 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C37H22N4O2S/c42-44(43)32-10-4-9-30-36(32)41(37(40-30)27-6-2-1-3-7-27)31-20-18-28(22-33(31)44)23-11-13-24(14-12-23)29-19-17-26-16-15-25-8-5-21-38-34(25)35(26)39-29/h1-22H
• InChIKey: WZZKSJMQFPDHCS-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 77.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 122486406) is 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-[4-(1,10-phenanthrolin-2-yl)phenyl]-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(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 WZZKSJMQFPDHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O2S/c42-44(43)32-10-4-9-30-36(32)41(37(40-30)27-6-2-1-3-7-27)31-20-18-28(22-33(31)44)23-11-13-24(14-12-23)29-19-17-26-16-15-25-8-5-21-38-34(25)35(26)39-29/h1-22H.

What are the key properties of 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 586.68 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 122486406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).