5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione

C28H21N5O3S — CID 3797792

About 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione

5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione (PubChem CID 3797792) has the molecular formula C28H21N5O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione.

Molecular Properties

• Compound Name: 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione
• PubChem CID: 3797792
• Molecular Formula: C28H21N5O3S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.14
• IUPAC Name: 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione
• SMILES: CN1C(=O)N(C)C2(c3ccccc3)NN3C(=NC12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H21N5O3S/c1-31-26(36)32(2)28(18-13-7-4-8-14-18)27(31,17-11-5-3-6-12-17)29-25-33(30-28)21-22(34)19-15-9-10-16-20(19)23(35)24(21)37-25/h3-16,30H,1-2H3
• InChIKey: IQQMFWLPALEOJT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?

The IUPAC name of 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione (CID 3797792) is 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione.

What is the SMILES notation for 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?

The canonical SMILES for 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione is CN1C(=O)N(C)C2(c3ccccc3)NN3C(=NC12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O.

What is the InChIKey of 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?

The InChIKey is IQQMFWLPALEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3S/c1-31-26(36)32(2)28(18-13-7-4-8-14-18)27(31,17-11-5-3-6-12-17)29-25-33(30-28)21-22(34)19-15-9-10-16-20(19)23(35)24(21)37-25/h3-16,30H,1-2H3.

What are the key properties of 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?

5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione has a molecular weight of 507.58 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione is sourced from PubChem (CID 3797792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).