2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol

C41H52N2O4S — CID 144931710

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol (PubChem CID 144931710) has the molecular formula C41H52N2O4S and a molecular weight of 668.94 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol
• PubChem CID: 144931710
• Molecular Formula: C41H52N2O4S
• Molecular Weight: 668.94 g/mol
• Exact Mass: 668.36
• IUPAC Name: 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol
• SMILES: CC.CC(C)(C)O.CSN1Cc2ccc(N3CCOCC3c3ccccc3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C35H36N2O3S.C4H10O.C2H6/c1-22-10-12-26(13-11-22)33-24(3)34-30-18-28(36-16-17-40-21-31(36)25-8-6-5-7-9-25)15-14-27(30)20-37(41-4)35(34)23(2)29(33)19-32(38)39;1-4(2,3)5;1-2/h5-15,18,31H,16-17,19-21H2,1-4H3,(H,38,39);5H,1-3H3;1-2H3
• InChIKey: NRCBHMPTHYARPK-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.94
LogP ≤ 5	9.55
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 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol?

The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol (CID 144931710) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol.

What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol?

The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol is CC.CC(C)(C)O.CSN1Cc2ccc(N3CCOCC3c3ccccc3)cc2-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-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol?

The InChIKey is NRCBHMPTHYARPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O3S.C4H10O.C2H6/c1-22-10-12-26(13-11-22)33-24(3)34-30-18-28(36-16-17-40-21-31(36)25-8-6-5-7-9-25)15-14-27(30)20-37(41-4)35(34)23(2)29(33)19-32(38)39;1-4(2,3)5;1-2/h5-15,18,31H,16-17,19-21H2,1-4H3,(H,38,39);5H,1-3H3;1-2H3.

What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol?

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol has a molecular weight of 668.94 g/mol, XLogP of 9.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol is sourced from PubChem (CID 144931710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).