5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C79H84N4O14Si3 — CID 160644584

IUPAC5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESC.C.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H34N2O7.C31H42N2O7Si3.2CH4/c1-27-5-15-33(16-6-27)54-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)55-36-21-13-32(14-22-36)48-44(52)38-24-8-29(26-40(38)45(48)53)41(49)28-7-23-37-39(25-28)43(51)47(4)42(37)50;1-9-10-17-41(3,4)39-43(7,8)40-42(5,6)18-11-16-33-30(37)24-15-13-22(20-26(24)31(33)38)27(34)21-12-14-23-25(19-21)29(36)32(2)28(23)35;;/h5-26H,1-4H3;12-15,19-20H,9-11,16-18H2,1-8H3;2*1H4
InChIKeyRJPUMNCGOMXZEU-UHFFFAOYSA-N
MW1397.81 g/mol
LogP16.51
Rot. Bonds22

About 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 160644584) has the molecular formula C79H84N4O14Si3 and a molecular weight of 1397.81 g/mol. Its IUPAC name is 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
PubChem CID160644584
Molecular FormulaC79H84N4O14Si3
Molecular Weight1397.81 g/mol
Exact Mass1396.53
IUPAC Name5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESC.C.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H34N2O7.C31H42N2O7Si3.2CH4/c1-27-5-15-33(16-6-27)54-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)55-36-21-13-32(14-22-36)48-44(52)38-24-8-29(26-40(38)45(48)53)41(49)28-7-23-37-39(25-28)43(51)47(4)42(37)50;1-9-10-17-41(3,4)39-43(7,8)40-42(5,6)18-11-16-33-30(37)24-15-13-22(20-26(24)31(33)38)27(34)21-12-14-23-25(19-21)29(36)32(2)28(23)35;;/h5-26H,1-4H3;12-15,19-20H,9-11,16-18H2,1-8H3;2*1H4
InChIKeyRJPUMNCGOMXZEU-UHFFFAOYSA-N
XLogP16.51
TPSA220.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.81
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 160644584) is 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is C.C.CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The InChIKey is RJPUMNCGOMXZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O7.C31H42N2O7Si3.2CH4/c1-27-5-15-33(16-6-27)54-34-17-9-30(10-18-34)46(2,3)31-11-19-35(20-12-31)55-36-21-13-32(14-22-36)48-44(52)38-24-8-29(26-40(38)45(48)53)41(49)28-7-23-37-39(25-28)43(51)47(4)42(37)50;1-9-10-17-41(3,4)39-43(7,8)40-42(5,6)18-11-16-33-30(37)24-15-13-22(20-26(24)31(33)38)27(34)21-12-14-23-25(19-21)29(36)32(2)28(23)35;;/h5-26H,1-4H3;12-15,19-20H,9-11,16-18H2,1-8H3;2*1H4.
What are the key properties of 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 1397.81 g/mol, XLogP of 16.51, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;methane;2-methyl-5-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 160644584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).