4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene

C30H35N3 — CID 129304962

IUPAC4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
SMILESC=CC1(C)c2ccc(C(C)(C)C)cc2N2c3cccnc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C30H35N3/c1-9-30(8)22-17-16-21(28(3,4)5)19-25(22)32-24-15-12-18-31-26(24)33(27(32)29(30,6)7)23-14-11-10-13-20(23)2/h9-19,27H,1H2,2-8H3
InChIKeyPTGLFBGTCSCXTO-UHFFFAOYSA-N
MW437.63 g/mol
LogP7.79
Rot. Bonds2

About 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene

4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene (PubChem CID 129304962) has the molecular formula C30H35N3 and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene.

Molecular Properties

Compound Name4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
PubChem CID129304962
Molecular FormulaC30H35N3
Molecular Weight437.63 g/mol
Exact Mass437.28
IUPAC Name4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
SMILESC=CC1(C)c2ccc(C(C)(C)C)cc2N2c3cccnc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C30H35N3/c1-9-30(8)22-17-16-21(28(3,4)5)19-25(22)32-24-15-12-18-31-26(24)33(27(32)29(30,6)7)23-14-11-10-13-20(23)2/h9-19,27H,1H2,2-8H3
InChIKeyPTGLFBGTCSCXTO-UHFFFAOYSA-N
XLogP7.79
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline
CID 129305053
8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 138752032
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
(2S)-1-(4-tert-butylphenyl)-2-methyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine
CID 176756518
2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
CID 123805903
5-tert-butyl-8,8,9-triethyl-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 123961615
10,10-dimethyl-8-(2-methylphenyl)-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 137410547
13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene
CID 165079074
5-tert-butyl-2-methyl-3-(2-methylphenyl)-1-phenyl-2H-benzimidazole;1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine
CID 162296591
8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 129190543
8-ethenyl-8,9-diethyl-9-methyl-11-phenyl-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123689717

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene?
The IUPAC name of 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene (CID 129304962) is 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene.
What is the SMILES notation for 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene?
The canonical SMILES for 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene is C=CC1(C)c2ccc(C(C)(C)C)cc2N2c3cccnc3N(c3ccccc3C)C2C1(C)C.
What is the InChIKey of 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene?
The InChIKey is PTGLFBGTCSCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3/c1-9-30(8)22-17-16-21(28(3,4)5)19-25(22)32-24-15-12-18-31-26(24)33(27(32)29(30,6)7)23-14-11-10-13-20(23)2/h9-19,27H,1H2,2-8H3.
What are the key properties of 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene?
4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene has a molecular weight of 437.63 g/mol, XLogP of 7.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene is sourced from PubChem (CID 129304962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).