2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane

C32H43NO3S — CID 144932178

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane (PubChem CID 144932178) has the molecular formula C32H43NO3S and a molecular weight of 521.77 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane.

Molecular Properties

• Compound Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
• PubChem CID: 144932178
• Molecular Formula: C32H43NO3S
• Molecular Weight: 521.77 g/mol
• Exact Mass: 521.30
• IUPAC Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
• SMILES: CC(C)(C)O.CCC.CSN1Cc2ccccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C25H25NO2S.C4H10O.C3H8/c1-15-9-11-18(12-10-15)23-17(3)24-20-8-6-5-7-19(20)14-26(29-4)25(24)16(2)21(23)13-22(27)28;1-4(2,3)5;1-3-2/h5-12H,13-14H2,1-4H3,(H,27,28);5H,1-3H3;3H2,1-2H3
• InChIKey: KPIINSFIUQMDRB-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.77
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane?

The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane (CID 144932178) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane.

What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane?

The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane is CC(C)(C)O.CCC.CSN1Cc2ccccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane?

The InChIKey is KPIINSFIUQMDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S.C4H10O.C3H8/c1-15-9-11-18(12-10-15)23-17(3)24-20-8-6-5-7-19(20)14-26(29-4)25(24)16(2)21(23)13-22(27)28;1-4(2,3)5;1-3-2/h5-12H,13-14H2,1-4H3,(H,27,28);5H,1-3H3;3H2,1-2H3.

What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane?

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane has a molecular weight of 521.77 g/mol, XLogP of 8.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane is sourced from PubChem (CID 144932178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).