10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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

C30H24N5O2S+3 — CID 154612700

About 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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

10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 154612700) has the molecular formula C30H24N5O2S+3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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: 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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: 154612700
• Molecular Formula: C30H24N5O2S+3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.16
• IUPAC Name: 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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: CCc1nc2ccc(-[n+]3c[n+](-c4ccccc4)c[n+](-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O
• InChI: InChI=1S/C30H24N5O2S/c1-2-28-31-24-17-18-26(30-29(24)35(28)25-15-9-10-16-27(25)38(30,36)37)34-20-32(22-11-5-3-6-12-22)19-33(21-34)23-13-7-4-8-14-23/h3-21H,2H2,1H3/q+3
• InChIKey: AOXMIYIUIFCHIQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 63.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 154612700) is 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 CCc1nc2ccc(-[n+]3c[n+](-c4ccccc4)c[n+](-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O.

What is the InChIKey of 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 AOXMIYIUIFCHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N5O2S/c1-2-28-31-24-17-18-26(30-29(24)35(28)25-15-9-10-16-27(25)38(30,36)37)34-20-32(22-11-5-3-6-12-22)19-33(21-34)23-13-7-4-8-14-23/h3-21H,2H2,1H3/q+3.

What are the key properties of 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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?

10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 518.62 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-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 154612700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).