12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C19H16N2 — CID 118915726

IUPAC12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23
InChIInChI=1S/C19H16N2/c1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14/h3-9,11H,10H2,1-2H3
InChIKeyCRJYMVSVLRGGRQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.47
Rot. Bonds

About 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 118915726) has the molecular formula C19H16N2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

Compound Name12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
PubChem CID118915726
Molecular FormulaC19H16N2
Molecular Weight272.35 g/mol
Exact Mass272.13
IUPAC Name12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
SMILESCC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23
InChIInChI=1S/C19H16N2/c1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14/h3-9,11H,10H2,1-2H3
InChIKeyCRJYMVSVLRGGRQ-UHFFFAOYSA-N
XLogP4.47
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The IUPAC name of 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 118915726) is 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.
What is the SMILES notation for 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The canonical SMILES for 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is CC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23.
What is the InChIKey of 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
The InChIKey is CRJYMVSVLRGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2/c1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14/h3-9,11H,10H2,1-2H3.
What are the key properties of 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?
12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 272.35 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 118915726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).