6,13-bis(2,5-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 1035548

IUPAC6,13-bis(2,5-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
SMILESCc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1
InChIInChI=1S/C30H22N2O4/c1-15-5-7-17(3)23(13-15)31-27(33)19-9-11-21-26-22(12-10-20(25(19)26)28(31)34)30(36)32(29(21)35)24-14-16(2)6-8-18(24)4/h5-14H,1-4H3
InChIKeyXUEPWOQVTRIMCM-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.67
Rot. Bonds2

About 6,13-bis(2,5-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(2,5-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 1035548) has the molecular formula C30H22N2O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 6,13-bis(2,5-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(2,5-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 CID1035548
Molecular FormulaC30H22N2O4
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name6,13-bis(2,5-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
SMILESCc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1
InChIInChI=1S/C30H22N2O4/c1-15-5-7-17(3)23(13-15)31-27(33)19-9-11-21-26-22(12-10-20(25(19)26)28(31)34)30(36)32(29(21)35)24-14-16(2)6-8-18(24)4/h5-14H,1-4H3
InChIKeyXUEPWOQVTRIMCM-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(2,5-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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Related Compounds

6-(dimethylamino)-2-(2,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 805605
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 62105440
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
6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-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
CID 59389833
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579723
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
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579712
2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 120581186

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2,5-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(2,5-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 1035548) is 6,13-bis(2,5-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(2,5-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(2,5-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 Cc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1.
What is the InChIKey of 6,13-bis(2,5-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 XUEPWOQVTRIMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O4/c1-15-5-7-17(3)23(13-15)31-27(33)19-9-11-21-26-22(12-10-20(25(19)26)28(31)34)30(36)32(29(21)35)24-14-16(2)6-8-18(24)4/h5-14H,1-4H3.
What are the key properties of 6,13-bis(2,5-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(2,5-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(2,5-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 1035548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).