2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione

C180H208N6O16S2 — CID 162245694

IUPAC2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
SMILESC=CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.COc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O
InChIInChI=1S/C34H43NO3.C34H43NO2S.C29H31NO3.C28H31NO3.C28H31NO2S.C27H29NO3/c2*1-8-9-10-11-12-13-21-38-29-20-18-26-30-24(29)15-14-16-25(30)31(36)35(32(26)37)28-22-23(33(2,3)4)17-19-27(28)34(5,6)7;1-8-16-33-24-15-13-21-25-19(24)10-9-11-20(25)26(31)30(27(21)32)23-17-18(28(2,3)4)12-14-22(23)29(5,6)7;2*1-8-32-23-15-13-20-24-18(23)10-9-11-19(24)25(30)29(26(20)31)22-16-17(27(2,3)4)12-14-21(22)28(5,6)7;1-26(2,3)16-11-13-20(27(4,5)6)21(15-16)28-24(29)18-10-8-9-17-22(31-7)14-12-19(23(17)18)25(28)30/h2*14-20,22H,8-13,21H2,1-7H3;8-15,17H,1,16H2,2-7H3;2*9-16H,8H2,1-7H3;8-15H,1-7H3
InChIKeyZXHMUMRUARWRNY-UHFFFAOYSA-N
MW2775.80 g/mol
LogP45.69
Rot. Bonds30

About 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione

2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 162245694) has the molecular formula C180H208N6O16S2 and a molecular weight of 2775.80 g/mol. Its IUPAC name is 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
PubChem CID162245694
Molecular FormulaC180H208N6O16S2
Molecular Weight2775.80 g/mol
Exact Mass2773.51
IUPAC Name2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
SMILESC=CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.COc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O
InChIInChI=1S/C34H43NO3.C34H43NO2S.C29H31NO3.C28H31NO3.C28H31NO2S.C27H29NO3/c2*1-8-9-10-11-12-13-21-38-29-20-18-26-30-24(29)15-14-16-25(30)31(36)35(32(26)37)28-22-23(33(2,3)4)17-19-27(28)34(5,6)7;1-8-16-33-24-15-13-21-25-19(24)10-9-11-20(25)26(31)30(27(21)32)23-17-18(28(2,3)4)12-14-22(23)29(5,6)7;2*1-8-32-23-15-13-20-24-18(23)10-9-11-19(24)25(30)29(26(20)31)22-16-17(27(2,3)4)12-14-21(22)28(5,6)7;1-26(2,3)16-11-13-20(27(4,5)6)21(15-16)28-24(29)18-10-8-9-17-22(31-7)14-12-19(23(17)18)25(28)30/h2*14-20,22H,8-13,21H2,1-7H3;8-15,17H,1,16H2,2-7H3;2*9-16H,8H2,1-7H3;8-15H,1-7H3
InChIKeyZXHMUMRUARWRNY-UHFFFAOYSA-N
XLogP45.69
TPSA261.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002775.80
LogP ≤ 545.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione (CID 162245694) is 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione is C=CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCOc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.CCSc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.COc1ccc2c3c(cccc13)C(=O)N(c1cc(C(C)(C)C)ccc1C(C)(C)C)C2=O.
What is the InChIKey of 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is ZXHMUMRUARWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO3.C34H43NO2S.C29H31NO3.C28H31NO3.C28H31NO2S.C27H29NO3/c2*1-8-9-10-11-12-13-21-38-29-20-18-26-30-24(29)15-14-16-25(30)31(36)35(32(26)37)28-22-23(33(2,3)4)17-19-27(28)34(5,6)7;1-8-16-33-24-15-13-21-25-19(24)10-9-11-20(25)26(31)30(27(21)32)23-17-18(28(2,3)4)12-14-22(23)29(5,6)7;2*1-8-32-23-15-13-20-24-18(23)10-9-11-19(24)25(30)29(26(20)31)22-16-17(27(2,3)4)12-14-21(22)28(5,6)7;1-26(2,3)16-11-13-20(27(4,5)6)21(15-16)28-24(29)18-10-8-9-17-22(31-7)14-12-19(23(17)18)25(28)30/h2*14-20,22H,8-13,21H2,1-7H3;8-15,17H,1,16H2,2-7H3;2*9-16H,8H2,1-7H3;8-15H,1-7H3.
What are the key properties of 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione?
2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 2775.80 g/mol, XLogP of 45.69, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-ditert-butylphenyl)-6-ethoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-methoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octoxybenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-octylsulfanylbenzo[de]isoquinoline-1,3-dione;2-(2,5-ditert-butylphenyl)-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 162245694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).