5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one

C28H24N6O — CID 76806536

IUPAC5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one
SMILESCc1ccc(Cn2c3c([nH]c2=O)-c2ncn(Cc4ccc(-c5ccccc5)cc4)c2N=CN3)cc1
InChIInChI=1S/C28H24N6O/c1-19-7-9-21(10-8-19)16-34-27-25(32-28(34)35)24-26(29-17-30-27)33(18-31-24)15-20-11-13-23(14-12-20)22-5-3-2-4-6-22/h2-14,17-18H,15-16H2,1H3,(H,29,30)(H,32,35)
InChIKeyDRSRVIUGWKBJCB-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.20
Rot. Bonds5

About 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one

5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one (PubChem CID 76806536) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one
PubChem CID76806536
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one
SMILESCc1ccc(Cn2c3c([nH]c2=O)-c2ncn(Cc4ccc(-c5ccccc5)cc4)c2N=CN3)cc1
InChIInChI=1S/C28H24N6O/c1-19-7-9-21(10-8-19)16-34-27-25(32-28(34)35)24-26(29-17-30-27)33(18-31-24)15-20-11-13-23(14-12-20)22-5-3-2-4-6-22/h2-14,17-18H,15-16H2,1H3,(H,29,30)(H,32,35)
InChIKeyDRSRVIUGWKBJCB-UHFFFAOYSA-N
XLogP5.20
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one?
The IUPAC name of 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one (CID 76806536) is 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one is Cc1ccc(Cn2c3c([nH]c2=O)-c2ncn(Cc4ccc(-c5ccccc5)cc4)c2N=CN3)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one?
The InChIKey is DRSRVIUGWKBJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c1-19-7-9-21(10-8-19)16-34-27-25(32-28(34)35)24-26(29-17-30-27)33(18-31-24)15-20-11-13-23(14-12-20)22-5-3-2-4-6-22/h2-14,17-18H,15-16H2,1H3,(H,29,30)(H,32,35).
What are the key properties of 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one?
5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one has a molecular weight of 460.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-11-[(4-phenylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),8,12-tetraen-4-one is sourced from PubChem (CID 76806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).