12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C26H29N5OS — CID 156639251

About 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156639251) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 156639251
• Molecular Formula: C26H29N5OS
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.21
• IUPAC Name: 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(C)CC2CCC(c3ccccc3)Nc3cccc(n3)SNC(=O)c3cccnc3N1C2
• InChI: InChI=1S/C26H29N5OS/c1-26(2)16-18-13-14-21(19-8-4-3-5-9-19)28-22-11-6-12-23(29-22)33-30-25(32)20-10-7-15-27-24(20)31(26)17-18/h3-12,15,18,21H,13-14,16-17H2,1-2H3,(H,28,29)(H,30,32)
• InChIKey: LSICUGWVXBZIRV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156639251) is 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CCC(c3ccccc3)Nc3cccc(n3)SNC(=O)c3cccnc3N1C2.

What is the InChIKey of 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is LSICUGWVXBZIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-26(2)16-18-13-14-21(19-8-4-3-5-9-19)28-22-11-6-12-23(29-22)33-30-25(32)20-10-7-15-27-24(20)31(26)17-18/h3-12,15,18,21H,13-14,16-17H2,1-2H3,(H,28,29)(H,30,32).

What are the key properties of 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 459.62 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-17-phenyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).