11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile

C26H24N4 — CID 144936198

IUPAC11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile
SMILESCc1ccccc1N1c2cc(C#N)cnc2N2c3ccc4cc3C(C)(CC4(C)C)C12
InChIInChI=1S/C26H24N4/c1-16-7-5-6-8-20(16)29-22-11-17(13-27)14-28-23(22)30-21-10-9-18-12-19(21)26(4,24(29)30)15-25(18,2)3/h5-12,14,24H,15H2,1-4H3
InChIKeyYKNRJONWGRHARX-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.83
Rot. Bonds1

About 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile

11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile (PubChem CID 144936198) has the molecular formula C26H24N4 and a molecular weight of 392.51 g/mol. Its IUPAC name is 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile.

Molecular Properties

Compound Name11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile
PubChem CID144936198
Molecular FormulaC26H24N4
Molecular Weight392.51 g/mol
Exact Mass392.20
IUPAC Name11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile
SMILESCc1ccccc1N1c2cc(C#N)cnc2N2c3ccc4cc3C(C)(CC4(C)C)C12
InChIInChI=1S/C26H24N4/c1-16-7-5-6-8-20(16)29-22-11-17(13-27)14-28-23(22)30-21-10-9-18-12-19(21)26(4,24(29)30)15-25(18,2)3/h5-12,14,24H,15H2,1-4H3
InChIKeyYKNRJONWGRHARX-UHFFFAOYSA-N
XLogP5.83
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile?
The IUPAC name of 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile (CID 144936198) is 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile.
What is the SMILES notation for 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile?
The canonical SMILES for 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile is Cc1ccccc1N1c2cc(C#N)cnc2N2c3ccc4cc3C(C)(CC4(C)C)C12.
What is the InChIKey of 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile?
The InChIKey is YKNRJONWGRHARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4/c1-16-7-5-6-8-20(16)29-22-11-17(13-27)14-28-23(22)30-21-10-9-18-12-19(21)26(4,24(29)30)15-25(18,2)3/h5-12,14,24H,15H2,1-4H3.
What are the key properties of 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile?
11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile has a molecular weight of 392.51 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13,13-trimethyl-9-(2-methylphenyl)-2,4,9-triazapentacyclo[12.2.2.02,10.03,8.011,16]octadeca-1(16),3(8),4,6,14,17-hexaene-6-carbonitrile is sourced from PubChem (CID 144936198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).