7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene

C105H88F6N4O15S — CID 161389346

About 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene

7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene (PubChem CID 161389346) has the molecular formula C105H88F6N4O15S and a molecular weight of 1791.93 g/mol. Its IUPAC name is 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene.

Molecular Properties

• Compound Name: 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene
• PubChem CID: 161389346
• Molecular Formula: C105H88F6N4O15S
• Molecular Weight: 1791.93 g/mol
• Exact Mass: 1790.59
• IUPAC Name: 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene
• SMILES: CCN1C(=O)c2cc3c(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1cc2c(cc1C3)C(=O)N(C)C2=O.CCn1c(=O)c2cc3c(=O)n(C)c(=O)c3cc2c1=O.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C29H28O2.C26H22O4S.C23H14F6N2O4.C14H14O.C13H10N2O4/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-19-3-7-21(8-4-19)29-23-11-15-25(16-12-23)31(27,28)26-17-13-24(14-18-26)30-22-9-5-20(2)6-10-22;1-3-31-19(34)12-6-10-4-9-5-11-13(18(33)30(2)17(11)32)7-15(9)21(22(24,25)26,23(27,28)29)16(10)8-14(12)20(31)35;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-3-15-12(18)8-4-6-7(5-9(8)13(15)19)11(17)14(2)10(6)16/h5-20H,1-4H3;3-18H,1-2H3;5-8H,3-4H2,1-2H3;3-10H,1-2H3;4-5H,3H2,1-2H3
• InChIKey: VSTUXWXTIOERKI-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 233.19 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.93
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?

The IUPAC name of 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene (CID 161389346) is 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene.

What is the SMILES notation for 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?

The canonical SMILES for 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene is CCN1C(=O)c2cc3c(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1cc2c(cc1C3)C(=O)N(C)C2=O.CCn1c(=O)c2cc3c(=O)n(C)c(=O)c3cc2c1=O.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.

What is the InChIKey of 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?

The InChIKey is VSTUXWXTIOERKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2.C26H22O4S.C23H14F6N2O4.C14H14O.C13H10N2O4/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-19-3-7-21(8-4-19)29-23-11-15-25(16-12-23)31(27,28)26-17-13-24(14-18-26)30-22-9-5-20(2)6-10-22;1-3-31-19(34)12-6-10-4-9-5-11-13(18(33)30(2)17(11)32)7-15(9)21(22(24,25)26,23(27,28)29)16(10)8-14(12)20(31)35;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-3-15-12(18)8-4-6-7(5-9(8)13(15)19)11(17)14(2)10(6)16/h5-20H,1-4H3;3-18H,1-2H3;5-8H,3-4H2,1-2H3;3-10H,1-2H3;4-5H,3H2,1-2H3.

What are the key properties of 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene?

7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene has a molecular weight of 1791.93 g/mol, XLogP of 22.34, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-17-methyl-2,2-bis(trifluoromethyl)-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone;2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 161389346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).