9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane

C27H38N2 — CID 144958721

IUPAC9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane
SMILESCC.CC.CC(C)C(C)C.c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3
InChIInChI=1S/C17H12N2.C6H14.2C2H6/c1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-5(2)6(3)4;2*1-2/h1-7,10H,8-9H2;5-6H,1-4H3;2*1-2H3
InChIKeyXUNJLAFNRKKQFM-UHFFFAOYSA-N
MW390.62 g/mol
LogP8.09
Rot. Bonds1

About 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane

9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane (PubChem CID 144958721) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane.

Molecular Properties

Compound Name9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane
PubChem CID144958721
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane
SMILESCC.CC.CC(C)C(C)C.c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3
InChIInChI=1S/C17H12N2.C6H14.2C2H6/c1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-5(2)6(3)4;2*1-2/h1-7,10H,8-9H2;5-6H,1-4H3;2*1-2H3
InChIKeyXUNJLAFNRKKQFM-UHFFFAOYSA-N
XLogP8.09
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane?
The IUPAC name of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane (CID 144958721) is 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane.
What is the SMILES notation for 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane?
The canonical SMILES for 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane is CC.CC.CC(C)C(C)C.c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3.
What is the InChIKey of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane?
The InChIKey is XUNJLAFNRKKQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2.C6H14.2C2H6/c1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-5(2)6(3)4;2*1-2/h1-7,10H,8-9H2;5-6H,1-4H3;2*1-2H3.
What are the key properties of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane?
9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane has a molecular weight of 390.62 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;2,3-dimethylbutane;ethane is sourced from PubChem (CID 144958721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).