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

C34H30N2O4 — CID 59809407

IUPAC13-(4-butylphenyl)-6-(4-tert-butylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(C)(C)C)cc2)C4=O)cc1
InChIInChI=1S/C34H30N2O4/c1-5-6-7-20-8-12-22(13-9-20)35-30(37)24-16-18-26-29-27(19-17-25(28(24)29)31(35)38)33(40)36(32(26)39)23-14-10-21(11-15-23)34(2,3)4/h8-19H,5-7H2,1-4H3
InChIKeyOMEXTEAHQGWWGM-UHFFFAOYSA-N
MW530.62 g/mol
LogP7.08
Rot. Bonds5

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

13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 59809407) has the molecular formula C34H30N2O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 Name13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 CID59809407
Molecular FormulaC34H30N2O4
Molecular Weight530.62 g/mol
Exact Mass530.22
IUPAC Name13-(4-butylphenyl)-6-(4-tert-butylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(C)(C)C)cc2)C4=O)cc1
InChIInChI=1S/C34H30N2O4/c1-5-6-7-20-8-12-22(13-9-20)35-30(37)24-16-18-26-29-27(19-17-25(28(24)29)31(35)38)33(40)36(32(26)39)23-14-10-21(11-15-23)34(2,3)4/h8-19H,5-7H2,1-4H3
InChIKeyOMEXTEAHQGWWGM-UHFFFAOYSA-N
XLogP7.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 59809407) is 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 CCCCc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C(C)(C)C)cc2)C4=O)cc1.
What is the InChIKey of 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 OMEXTEAHQGWWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4/c1-5-6-7-20-8-12-22(13-9-20)35-30(37)24-16-18-26-29-27(19-17-25(28(24)29)31(35)38)33(40)36(32(26)39)23-14-10-21(11-15-23)34(2,3)4/h8-19H,5-7H2,1-4H3.
What are the key properties of 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 530.62 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 59809407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).