6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene

C18H23N3 — CID 171447574

IUPAC6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene
SMILESCC(C)(C)n1nnc2c1CCCC1c3ccccc3C1C2
InChIInChI=1S/C18H23N3/c1-18(2,3)21-17-10-6-9-14-12-7-4-5-8-13(12)15(14)11-16(17)19-20-21/h4-5,7-8,14-15H,6,9-11H2,1-3H3
InChIKeyIANUITHKFGOLPP-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.79
Rot. Bonds

About 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene

6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene (PubChem CID 171447574) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene.

Molecular Properties

Compound Name6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene
PubChem CID171447574
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene
SMILESCC(C)(C)n1nnc2c1CCCC1c3ccccc3C1C2
InChIInChI=1S/C18H23N3/c1-18(2,3)21-17-10-6-9-14-12-7-4-5-8-13(12)15(14)11-16(17)19-20-21/h4-5,7-8,14-15H,6,9-11H2,1-3H3
InChIKeyIANUITHKFGOLPP-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene with MolForge

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Related Compounds

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(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
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CID 118198848
[(2-methylpyrazol-3-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]hydrazine
CID 105218791
N-benzyl-2-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)propan-1-amine
CID 91320059
CID 174038203
CID 174038203
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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene?
The IUPAC name of 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene (CID 171447574) is 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene.
What is the SMILES notation for 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene?
The canonical SMILES for 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene is CC(C)(C)n1nnc2c1CCCC1c3ccccc3C1C2.
What is the InChIKey of 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene?
The InChIKey is IANUITHKFGOLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-18(2,3)21-17-10-6-9-14-12-7-4-5-8-13(12)15(14)11-16(17)19-20-21/h4-5,7-8,14-15H,6,9-11H2,1-3H3.
What are the key properties of 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene?
6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene has a molecular weight of 281.40 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene is sourced from PubChem (CID 171447574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).