8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C31H29N3 — CID 138752032

About 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 138752032) has the molecular formula C31H29N3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

• Compound Name: 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
• PubChem CID: 138752032
• Molecular Formula: C31H29N3
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.24
• IUPAC Name: 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
• SMILES: C=CC1(C)c2ccccc2N2c3cccnc3N(c3ccccc3-c3ccccc3)C2C1(C)C
• InChI: InChI=1S/C31H29N3/c1-5-31(4)24-17-10-12-19-26(24)33-27-20-13-21-32-28(27)34(29(33)30(31,2)3)25-18-11-9-16-23(25)22-14-7-6-8-15-22/h5-21,29H,1H2,2-4H3
• InChIKey: QJPZYGHROSHRBF-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

The IUPAC name of 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 138752032) is 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

What is the SMILES notation for 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

The canonical SMILES for 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is C=CC1(C)c2ccccc2N2c3cccnc3N(c3ccccc3-c3ccccc3)C2C1(C)C.

What is the InChIKey of 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

The InChIKey is QJPZYGHROSHRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3/c1-5-31(4)24-17-10-12-19-26(24)33-27-20-13-21-32-28(27)34(29(33)30(31,2)3)25-18-11-9-16-23(25)22-14-7-6-8-15-22/h5-21,29H,1H2,2-4H3.

What are the key properties of 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene has a molecular weight of 443.59 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 138752032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).