3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene

C20H21N3 — CID 942935

IUPAC3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCc1ccc(-n2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1
InChIInChI=1S/C20H21N3/c1-12-6-8-17(9-7-12)23-15(4)19-14(3)21-22-11-13(2)10-18(22)20(19)16(23)5/h6-11H,1-5H3
InChIKeyWMIQZRAJUIOLFW-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.82
Rot. Bonds1

About 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene

3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (PubChem CID 942935) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.

Molecular Properties

Compound Name3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
PubChem CID942935
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCc1ccc(-n2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1
InChIInChI=1S/C20H21N3/c1-12-6-8-17(9-7-12)23-15(4)19-14(3)21-22-11-13(2)10-18(22)20(19)16(23)5/h6-11H,1-5H3
InChIKeyWMIQZRAJUIOLFW-UHFFFAOYSA-N
XLogP4.82
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The IUPAC name of 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (CID 942935) is 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.
What is the SMILES notation for 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The canonical SMILES for 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is Cc1ccc(-n2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1.
What is the InChIKey of 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The InChIKey is WMIQZRAJUIOLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-12-6-8-17(9-7-12)23-15(4)19-14(3)21-22-11-13(2)10-18(22)20(19)16(23)5/h6-11H,1-5H3.
What are the key properties of 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene has a molecular weight of 303.41 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,11-tetramethyl-4-(4-methylphenyl)-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is sourced from PubChem (CID 942935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).