15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C26H28N4 — CID 155034376

IUPAC15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nc(C(C)(C)C)cnc3N(c3ccccc3)C2C1C
InChIInChI=1S/C26H28N4/c1-6-19-17(2)25-29(18-12-8-7-9-13-18)23-24(28-22(16-27-23)26(3,4)5)30(25)21-15-11-10-14-20(19)21/h6-17,19,25H,1H2,2-5H3
InChIKeyKWPIRUPVEHHINA-UHFFFAOYSA-N
MW396.54 g/mol
LogP6.31
Rot. Bonds2

About 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 155034376) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID155034376
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nc(C(C)(C)C)cnc3N(c3ccccc3)C2C1C
InChIInChI=1S/C26H28N4/c1-6-19-17(2)25-29(18-12-8-7-9-13-18)23-24(28-22(16-27-23)26(3,4)5)30(25)21-15-11-10-14-20(19)21/h6-17,19,25H,1H2,2-5H3
InChIKeyKWPIRUPVEHHINA-UHFFFAOYSA-N
XLogP6.31
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-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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Related Compounds

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
8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 126760152
5-ethenyl-6-methyl-7-pyridin-3-yl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 139460775
14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene
CID 123789167
5-ethenyl-6-methyl-7-(2-methylphenyl)-6,6a-dihydro-5H-benzimidazolo[1,2-a]quinoline
CID 134492200
8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 129305014
15-tert-butyl-9-methyl-11-phenyl-9-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 152849898
CID 163717376
CID 163717376
9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 126497165
8-ethenyl-8,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 134492149
4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 144782447
5-tert-butyl-1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazine
CID 166503787

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 155034376) is 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-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 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CC1c2ccccc2N2c3nc(C(C)(C)C)cnc3N(c3ccccc3)C2C1C.
What is the InChIKey of 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is KWPIRUPVEHHINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4/c1-6-19-17(2)25-29(18-12-8-7-9-13-18)23-24(28-22(16-27-23)26(3,4)5)30(25)21-15-11-10-14-20(19)21/h6-17,19,25H,1H2,2-5H3.
What are the key properties of 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-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 396.54 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-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 155034376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).