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

C30H38N4 — CID 123961615

IUPAC5-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
SMILESCCC1C2N(c3ccccc3C)c3nccnc3N2c2ccc(C(C)(C)C)cc2C1(CC)CC
InChIInChI=1S/C30H38N4/c1-8-22-28-33(24-14-12-11-13-20(24)4)26-27(32-18-17-31-26)34(28)25-16-15-21(29(5,6)7)19-23(25)30(22,9-2)10-3/h11-19,22,28H,8-10H2,1-7H3
InChIKeyAOFKDSDRXIGXGP-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.80
Rot. Bonds4

About 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

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 (PubChem CID 123961615) has the molecular formula C30H38N4 and a molecular weight of 454.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID123961615
Molecular FormulaC30H38N4
Molecular Weight454.66 g/mol
Exact Mass454.31
IUPAC Name5-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
SMILESCCC1C2N(c3ccccc3C)c3nccnc3N2c2ccc(C(C)(C)C)cc2C1(CC)CC
InChIInChI=1S/C30H38N4/c1-8-22-28-33(24-14-12-11-13-20(24)4)26-27(32-18-17-31-26)34(28)25-16-15-21(29(5,6)7)19-23(25)30(22,9-2)10-3/h11-19,22,28H,8-10H2,1-7H3
InChIKeyAOFKDSDRXIGXGP-UHFFFAOYSA-N
XLogP7.80
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
CID 123805903
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
8,9-diethyl-8-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123285328
ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
CID 144936213
3-tert-butyl-5-ethenyl-5,6,6-trimethyl-7-(2-methylphenyl)-6aH-benzimidazolo[1,2-a]quinoline
CID 129305053
10,10-dimethyl-8-(2-methylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;ethane
CID 145283629
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
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
CID 123242421
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
8,8-diethyl-10-methyl-12-(2-methylphenyl)-1,12,17-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13(18),14,16-hexaene
CID 123413354
2-ethyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,2'-adamantane]
CID 137458212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1C2N(c3ccccc3C)c3nccnc3N2c2ccc(C(C)(C)C)cc2C1(CC)CC.
What is the InChIKey of 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?
The InChIKey is AOFKDSDRXIGXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4/c1-8-22-28-33(24-14-12-11-13-20(24)4)26-27(32-18-17-31-26)34(28)25-16-15-21(29(5,6)7)19-23(25)30(22,9-2)10-3/h11-19,22,28H,8-10H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 454.66 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123961615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).