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

C28H24N4 — CID 129305002

IUPAC8-ethenyl-9-methyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccnc3N(c3ccccc3-c3ccccc3)C2C1C
InChIInChI=1S/C28H24N4/c1-3-21-19(2)28-31(24-15-9-7-13-22(24)20-11-5-4-6-12-20)26-27(30-18-17-29-26)32(28)25-16-10-8-14-23(21)25/h3-19,21,28H,1H2,2H3
InChIKeyXAXVJLPPAFXOLG-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.68
Rot. Bonds3

About 8-ethenyl-9-methyl-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-9-methyl-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 129305002) has the molecular formula C28H24N4 and a molecular weight of 416.53 g/mol. Its IUPAC name is 8-ethenyl-9-methyl-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 Name8-ethenyl-9-methyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID129305002
Molecular FormulaC28H24N4
Molecular Weight416.53 g/mol
Exact Mass416.20
IUPAC Name8-ethenyl-9-methyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccnc3N(c3ccccc3-c3ccccc3)C2C1C
InChIInChI=1S/C28H24N4/c1-3-21-19(2)28-31(24-15-9-7-13-22(24)20-11-5-4-6-12-20)26-27(30-18-17-29-26)32(28)25-16-10-8-14-23(21)25/h3-19,21,28H,1H2,2H3
InChIKeyXAXVJLPPAFXOLG-UHFFFAOYSA-N
XLogP6.68
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-9-methyl-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-9-methyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 129305002) is 8-ethenyl-9-methyl-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-9-methyl-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-9-methyl-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=CC1c2ccccc2N2c3nccnc3N(c3ccccc3-c3ccccc3)C2C1C.
What is the InChIKey of 8-ethenyl-9-methyl-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 XAXVJLPPAFXOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4/c1-3-21-19(2)28-31(24-15-9-7-13-22(24)20-11-5-4-6-12-20)26-27(30-18-17-29-26)32(28)25-16-10-8-14-23(21)25/h3-19,21,28H,1H2,2H3.
What are the key properties of 8-ethenyl-9-methyl-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-9-methyl-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 416.53 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9-methyl-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 129305002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).