6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C36H26Cl4N2O4 — CID 59005531

IUPAC6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1c(Cl)cc(C2CCCC2)cc1Cl)C(=O)N(c1c(Cl)cc(C2CCCC2)cc1Cl)C3=O
InChIInChI=1S/C36H26Cl4N2O4/c37-25-13-19(17-5-1-2-6-17)14-26(38)31(25)41-33(43)21-9-11-23-30-24(12-10-22(29(21)30)34(41)44)36(46)42(35(23)45)32-27(39)15-20(16-28(32)40)18-7-3-4-8-18/h9-18H,1-8H2
InChIKeyZVHOXUVQYLKCDB-UHFFFAOYSA-N
MW692.43 g/mol
LogP10.37
Rot. Bonds4

About 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 59005531) has the molecular formula C36H26Cl4N2O4 and a molecular weight of 692.43 g/mol. Its IUPAC name is 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID59005531
Molecular FormulaC36H26Cl4N2O4
Molecular Weight692.43 g/mol
Exact Mass690.06
IUPAC Name6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1c(Cl)cc(C2CCCC2)cc1Cl)C(=O)N(c1c(Cl)cc(C2CCCC2)cc1Cl)C3=O
InChIInChI=1S/C36H26Cl4N2O4/c37-25-13-19(17-5-1-2-6-17)14-26(38)31(25)41-33(43)21-9-11-23-30-24(12-10-22(29(21)30)34(41)44)36(46)42(35(23)45)32-27(39)15-20(16-28(32)40)18-7-3-4-8-18/h9-18H,1-8H2
InChIKeyZVHOXUVQYLKCDB-UHFFFAOYSA-N
XLogP10.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.43
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 59005531) is 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1c(Cl)cc(C2CCCC2)cc1Cl)C(=O)N(c1c(Cl)cc(C2CCCC2)cc1Cl)C3=O.
What is the InChIKey of 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is ZVHOXUVQYLKCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Cl4N2O4/c37-25-13-19(17-5-1-2-6-17)14-26(38)31(25)41-33(43)21-9-11-23-30-24(12-10-22(29(21)30)34(41)44)36(46)42(35(23)45)32-27(39)15-20(16-28(32)40)18-7-3-4-8-18/h9-18H,1-8H2.
What are the key properties of 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 692.43 g/mol, XLogP of 10.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(2,6-dichloro-4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 59005531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).