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

C32H26N2O4 — CID 45253896

IUPAC6,13-bis(2,4,6-trimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1cc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2c(C)cc(C)cc2C)C4=O)c(C)c1
InChIInChI=1S/C32H26N2O4/c1-15-11-17(3)27(18(4)12-15)33-29(35)21-7-9-23-26-24(10-8-22(25(21)26)30(33)36)32(38)34(31(23)37)28-19(5)13-16(2)14-20(28)6/h7-14H,1-6H3
InChIKeyGASXGXXABMZLMK-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.29
Rot. Bonds2

About 6,13-bis(2,4,6-trimethylphenyl)-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(2,4,6-trimethylphenyl)-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 45253896) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is 6,13-bis(2,4,6-trimethylphenyl)-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(2,4,6-trimethylphenyl)-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 CID45253896
Molecular FormulaC32H26N2O4
Molecular Weight502.57 g/mol
Exact Mass502.19
IUPAC Name6,13-bis(2,4,6-trimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1cc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2c(C)cc(C)cc2C)C4=O)c(C)c1
InChIInChI=1S/C32H26N2O4/c1-15-11-17(3)27(18(4)12-15)33-29(35)21-7-9-23-26-24(10-8-22(25(21)26)30(33)36)32(38)34(31(23)37)28-19(5)13-16(2)14-20(28)6/h7-14H,1-6H3
InChIKeyGASXGXXABMZLMK-UHFFFAOYSA-N
XLogP6.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis(2,4,6-trimethylphenyl)-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(2,4,6-trimethylphenyl)-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(2,4,6-trimethylphenyl)-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 45253896) is 6,13-bis(2,4,6-trimethylphenyl)-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(2,4,6-trimethylphenyl)-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(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2c(C)cc(C)cc2C)C4=O)c(C)c1.
What is the InChIKey of 6,13-bis(2,4,6-trimethylphenyl)-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 GASXGXXABMZLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4/c1-15-11-17(3)27(18(4)12-15)33-29(35)21-7-9-23-26-24(10-8-22(25(21)26)30(33)36)32(38)34(31(23)37)28-19(5)13-16(2)14-20(28)6/h7-14H,1-6H3.
What are the key properties of 6,13-bis(2,4,6-trimethylphenyl)-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(2,4,6-trimethylphenyl)-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 502.57 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(2,4,6-trimethylphenyl)-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 45253896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).