10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C22H22N2 — CID 118933036

IUPAC10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCc1nc2c3ccccc3c3cccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/C22H22N2/c1-13-19-22(4,5)21(2,3)17-12-8-11-15-14-9-6-7-10-16(14)20(23-13)24(19)18(15)17/h6-12H,1-5H3
InChIKeyZIPIVSNBHMHECH-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.52
Rot. Bonds

About 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 118933036) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

Compound Name10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
PubChem CID118933036
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCc1nc2c3ccccc3c3cccc4c3n2c1C(C)(C)C4(C)C
InChIInChI=1S/C22H22N2/c1-13-19-22(4,5)21(2,3)17-12-8-11-15-14-9-6-7-10-16(14)20(23-13)24(19)18(15)17/h6-12H,1-5H3
InChIKeyZIPIVSNBHMHECH-UHFFFAOYSA-N
XLogP5.52
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The IUPAC name of 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 118933036) is 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.
What is the SMILES notation for 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The canonical SMILES for 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is Cc1nc2c3ccccc3c3cccc4c3n2c1C(C)(C)C4(C)C.
What is the InChIKey of 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The InChIKey is ZIPIVSNBHMHECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-13-19-22(4,5)21(2,3)17-12-8-11-15-14-9-6-7-10-16(14)20(23-13)24(19)18(15)17/h6-12H,1-5H3.
What are the key properties of 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 314.43 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 118933036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).