7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C82H94N6O14Si2 — CID 174025383

About 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 174025383) has the molecular formula C82H94N6O14Si2 and a molecular weight of 1443.85 g/mol. Its IUPAC name is 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 174025383
• Molecular Formula: C82H94N6O14Si2
• Molecular Weight: 1443.85 g/mol
• Exact Mass: 1442.64
• IUPAC Name: 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: CO[SiH](CCN1CCN(C(=O)C(C(C)C)N2C(=O)c3cc(Oc4ccc(C)cc4C)c4c5c(Oc6ccc(C)cc6C)cc6c7c(cc(Oc8ccc(C)cc8C)c(c8c(Oc9ccc(C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(C(=O)N2CCN(CC[SiH](OC)OC)CC2)C(C)C)C6=O)CC1)OC
• InChI: InChI=1S/C82H94N6O14Si2/c1-45(2)75(81(93)85-29-25-83(26-30-85)33-35-103(95-13)96-14)87-77(89)55-41-63(99-59-21-17-47(5)37-51(59)9)69-71-65(101-61-23-19-49(7)39-53(61)11)43-57-68-58(80(92)88(79(57)91)76(46(3)4)82(94)86-31-27-84(28-32-86)34-36-104(97-15)98-16)44-66(102-62-24-20-50(8)40-54(62)12)72(74(68)71)70-64(42-56(78(87)90)67(55)73(69)70)100-60-22-18-48(6)38-52(60)10/h17-24,37-46,75-76,103-104H,25-36H2,1-16H3
• InChIKey: OUMGHUABNDXFAD-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 195.70 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.85
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 174025383) is 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CO[SiH](CCN1CCN(C(=O)C(C(C)C)N2C(=O)c3cc(Oc4ccc(C)cc4C)c4c5c(Oc6ccc(C)cc6C)cc6c7c(cc(Oc8ccc(C)cc8C)c(c8c(Oc9ccc(C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(C(=O)N2CCN(CC[SiH](OC)OC)CC2)C(C)C)C6=O)CC1)OC.

What is the InChIKey of 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is OUMGHUABNDXFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H94N6O14Si2/c1-45(2)75(81(93)85-29-25-83(26-30-85)33-35-103(95-13)96-14)87-77(89)55-41-63(99-59-21-17-47(5)37-51(59)9)69-71-65(101-61-23-19-49(7)39-53(61)11)43-57-68-58(80(92)88(79(57)91)76(46(3)4)82(94)86-31-27-84(28-32-86)34-36-104(97-15)98-16)44-66(102-62-24-20-50(8)40-54(62)12)72(74(68)71)70-64(42-56(78(87)90)67(55)73(69)70)100-60-22-18-48(6)38-52(60)10/h17-24,37-46,75-76,103-104H,25-36H2,1-16H3.

What are the key properties of 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1443.85 g/mol, XLogP of 13.93, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis[1-[4-(2-dimethoxysilylethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 174025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).