8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C30H28N4 — CID 137410585

About 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 137410585) has the molecular formula C30H28N4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

• Compound Name: 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
• PubChem CID: 137410585
• Molecular Formula: C30H28N4
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.23
• IUPAC Name: 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
• SMILES: C=CC1(C)c2ccccc2N2c3nccnc3N(c3ccccc3-c3ccccc3)C2C1(C)C
• InChI: InChI=1S/C30H28N4/c1-5-30(4)23-16-10-12-18-25(23)34-27-26(31-19-20-32-27)33(28(34)29(30,2)3)24-17-11-9-15-22(24)21-13-7-6-8-14-21/h5-20,28H,1H2,2-4H3
• InChIKey: CCFDGSDNPKOKBH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The IUPAC name of 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 137410585) is 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

What is the SMILES notation for 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The canonical SMILES for 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CC1(C)c2ccccc2N2c3nccnc3N(c3ccccc3-c3ccccc3)C2C1(C)C.

What is the InChIKey of 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The InChIKey is CCFDGSDNPKOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4/c1-5-30(4)23-16-10-12-18-25(23)34-27-26(31-19-20-32-27)33(28(34)29(30,2)3)24-17-11-9-15-22(24)21-13-7-6-8-14-21/h5-20,28H,1H2,2-4H3.

What are the key properties of 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 444.58 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 137410585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).