3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione

C30H28N4O2 — CID 102100934

IUPAC3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione
SMILESO=C1NCc2ccccc2CN(c2ccccc2)C(=O)NCc2ccccc2CN1c1ccccc1
InChIInChI=1S/C30H28N4O2/c35-29-31-19-24-12-8-10-14-26(24)22-34(28-17-5-2-6-18-28)30(36)32-20-23-11-7-9-13-25(23)21-33(29)27-15-3-1-4-16-27/h1-18H,19-22H2,(H,31,35)(H,32,36)
InChIKeyAUNUTCARECTJMR-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.83
Rot. Bonds2

About 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione

3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione (PubChem CID 102100934) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione.

Molecular Properties

Compound Name3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione
PubChem CID102100934
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione
SMILESO=C1NCc2ccccc2CN(c2ccccc2)C(=O)NCc2ccccc2CN1c1ccccc1
InChIInChI=1S/C30H28N4O2/c35-29-31-19-24-12-8-10-14-26(24)22-34(28-17-5-2-6-18-28)30(36)32-20-23-11-7-9-13-25(23)21-33(29)27-15-3-1-4-16-27/h1-18H,19-22H2,(H,31,35)(H,32,36)
InChIKeyAUNUTCARECTJMR-UHFFFAOYSA-N
XLogP5.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione?
The IUPAC name of 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione (CID 102100934) is 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione.
What is the SMILES notation for 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione?
The canonical SMILES for 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione is O=C1NCc2ccccc2CN(c2ccccc2)C(=O)NCc2ccccc2CN1c1ccccc1.
What is the InChIKey of 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione?
The InChIKey is AUNUTCARECTJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c35-29-31-19-24-12-8-10-14-26(24)22-34(28-17-5-2-6-18-28)30(36)32-20-23-11-7-9-13-25(23)21-33(29)27-15-3-1-4-16-27/h1-18H,19-22H2,(H,31,35)(H,32,36).
What are the key properties of 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione?
3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione has a molecular weight of 476.58 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-diphenyl-3,5,14,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-4,15-dione is sourced from PubChem (CID 102100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).