8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C31H29N3 — CID 139372951

IUPAC8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccc(-c4cccc(C)c4)c3N(c3ccccc3)C2C1(C)C
InChIInChI=1S/C31H29N3/c1-5-26-25-16-9-10-17-27(25)34-29-28(24(18-19-32-29)22-13-11-12-21(2)20-22)33(30(34)31(26,3)4)23-14-7-6-8-15-23/h5-20,26,30H,1H2,2-4H3
InChIKeyDGRXUXFDDDAPSD-UHFFFAOYSA-N
MW443.59 g/mol
LogP7.98
Rot. Bonds3

About 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 139372951) has the molecular formula C31H29N3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID139372951
Molecular FormulaC31H29N3
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccc(-c4cccc(C)c4)c3N(c3ccccc3)C2C1(C)C
InChIInChI=1S/C31H29N3/c1-5-26-25-16-9-10-17-27(25)34-29-28(24(18-19-32-29)22-13-11-12-21(2)20-22)33(30(34)31(26,3)4)23-14-7-6-8-15-23/h5-20,26,30H,1H2,2-4H3
InChIKeyDGRXUXFDDDAPSD-UHFFFAOYSA-N
XLogP7.98
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[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-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 139372951) is 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CC1c2ccccc2N2c3nccc(-c4cccc(C)c4)c3N(c3ccccc3)C2C1(C)C.
What is the InChIKey of 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is DGRXUXFDDDAPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3/c1-5-26-25-16-9-10-17-27(25)34-29-28(24(18-19-32-29)22-13-11-12-21(2)20-22)33(30(34)31(26,3)4)23-14-7-6-8-15-23/h5-20,26,30H,1H2,2-4H3.
What are the key properties of 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 443.59 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9,9-dimethyl-13-(3-methylphenyl)-11-phenyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 139372951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).