3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

C17H15N3 — CID 164805086

IUPAC3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3n3c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])nc3c2c1
InChIInChI=1S/C17H15N3/c1-10-8-14-16(18-9-10)13-6-4-5-7-15(13)20-12(3)11(2)19-17(14)20/h4-9H,1-3H3/i1D3,2D3,3D3
InChIKeyFERNYDJZEGDRIL-GQALSZNTSA-N
MW270.38 g/mol
LogP3.96
Rot. Bonds3

About 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (PubChem CID 164805086) has the molecular formula C17H15N3 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
PubChem CID164805086
Molecular FormulaC17H15N3
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3n3c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])nc3c2c1
InChIInChI=1S/C17H15N3/c1-10-8-14-16(18-9-10)13-6-4-5-7-15(13)20-12(3)11(2)19-17(14)20/h4-9H,1-3H3/i1D3,2D3,3D3
InChIKeyFERNYDJZEGDRIL-GQALSZNTSA-N
XLogP3.96
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene with MolForge

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Related Compounds

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CID 59358732
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CID 163465409
10-[3-(2,3-dimethylimidazo[1,2-f]phenanthridin-10-yl)-2-(3,5-dimethylphenyl)phenyl]-2,3-dimethylimidazo[1,2-f]phenanthridine
CID 153422736
19-methyl-14,16,18,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 46188509
4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene
CID 164805090
2,5-bis[3-(trideuteriomethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 177070633
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
11-imidazo[1,2-f]phenanthridin-11-yloxy-2,3-dimethylimidazo[1,2-f]phenanthridine
CID 163873412
3-methyl-9-phenylpyrido[2,3-b]indole
CID 140770387
3-(2-ethyl-6-propan-2-ylphenyl)-2-(trideuteriomethyl)imidazo[1,2-f]phenanthridine
CID 161122785
3,30-dimethyl-10,13,15,23-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
CID 138474724
5-methyl-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 70884397

Frequently Asked Questions

What is the IUPAC name of 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
The IUPAC name of 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (CID 164805086) is 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.
What is the SMILES notation for 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
The canonical SMILES for 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is [2H]C([2H])([2H])c1cnc2c3ccccc3n3c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])nc3c2c1.
What is the InChIKey of 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
The InChIKey is FERNYDJZEGDRIL-GQALSZNTSA-N. The full InChI is InChI=1S/C17H15N3/c1-10-8-14-16(18-9-10)13-6-4-5-7-15(13)20-12(3)11(2)19-17(14)20/h4-9H,1-3H3/i1D3,2D3,3D3.
What are the key properties of 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene has a molecular weight of 270.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is sourced from PubChem (CID 164805086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).