5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C29H34N4 — CID 129305054

IUPAC5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(C)c2cc(C(C)(C)C)ccc2N2c3nccnc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C29H34N4/c1-9-29(8)21-18-20(27(3,4)5)14-15-23(21)33-25-24(30-16-17-31-25)32(26(33)28(29,6)7)22-13-11-10-12-19(22)2/h9-18,26H,1H2,2-8H3
InChIKeyAJDZHSGJIWMKKA-UHFFFAOYSA-N
MW438.62 g/mol
LogP7.18
Rot. Bonds2

About 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 129305054) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID129305054
Molecular FormulaC29H34N4
Molecular Weight438.62 g/mol
Exact Mass438.28
IUPAC Name5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(C)c2cc(C(C)(C)C)ccc2N2c3nccnc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C29H34N4/c1-9-29(8)21-18-20(27(3,4)5)14-15-23(21)33-25-24(30-16-17-31-25)32(26(33)28(29,6)7)22-13-11-10-12-19(22)2/h9-18,26H,1H2,2-8H3
InChIKeyAJDZHSGJIWMKKA-UHFFFAOYSA-N
XLogP7.18
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 129305054) is 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is C=CC1(C)c2cc(C(C)(C)C)ccc2N2c3nccnc3N(c3ccccc3C)C2C1(C)C.
What is the InChIKey of 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is AJDZHSGJIWMKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4/c1-9-29(8)21-18-20(27(3,4)5)14-15-23(21)33-25-24(30-16-17-31-25)32(26(33)28(29,6)7)22-13-11-10-12-19(22)2/h9-18,26H,1H2,2-8H3.
What are the key properties of 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 438.62 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 129305054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).