6,13-bis(3,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C30H22N2O4 — CID 163609243

IUPAC6,13-bis(3,5-dimethylphenyl)-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)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)cc(C)c2)C4=O)c1
InChIInChI=1S/C30H22N2O4/c1-15-9-16(2)12-19(11-15)31-27(33)21-5-7-23-26-24(8-6-22(25(21)26)28(31)34)30(36)32(29(23)35)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3
InChIKeyHEMBMWNQVYMRTA-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.67
Rot. Bonds2

About 6,13-bis(3,5-dimethylphenyl)-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(3,5-dimethylphenyl)-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 163609243) has the molecular formula C30H22N2O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 6,13-bis(3,5-dimethylphenyl)-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(3,5-dimethylphenyl)-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 CID163609243
Molecular FormulaC30H22N2O4
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name6,13-bis(3,5-dimethylphenyl)-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)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)cc(C)c2)C4=O)c1
InChIInChI=1S/C30H22N2O4/c1-15-9-16(2)12-19(11-15)31-27(33)21-5-7-23-26-24(8-6-22(25(21)26)28(31)34)30(36)32(29(23)35)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3
InChIKeyHEMBMWNQVYMRTA-UHFFFAOYSA-N
XLogP5.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis(3,5-dimethylphenyl)-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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CID 1035548
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6-(4-methoxy-3-methylphenyl)-13-(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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6,13-bis(4-hydroxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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6,13-dinaphthalen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(3,5-dimethylphenyl)-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(3,5-dimethylphenyl)-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 163609243) is 6,13-bis(3,5-dimethylphenyl)-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(3,5-dimethylphenyl)-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(3,5-dimethylphenyl)-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)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)cc(C)c2)C4=O)c1.
What is the InChIKey of 6,13-bis(3,5-dimethylphenyl)-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 HEMBMWNQVYMRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O4/c1-15-9-16(2)12-19(11-15)31-27(33)21-5-7-23-26-24(8-6-22(25(21)26)28(31)34)30(36)32(29(23)35)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3.
What are the key properties of 6,13-bis(3,5-dimethylphenyl)-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(3,5-dimethylphenyl)-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 474.52 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(3,5-dimethylphenyl)-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 163609243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).