18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene

C26H15N — CID 141414484

IUPAC18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene
SMILESc1ccc2c(c1)N=C1Cc3cccc4c3c(c3cccc5cccc4c53)=C12
InChIInChI=1S/C26H15N/c1-2-13-21-19(9-1)25-22(27-21)14-16-8-5-11-18-17-10-3-6-15-7-4-12-20(23(15)17)26(25)24(16)18/h1-13H,14H2
InChIKeyOTYISYWXOIZEDG-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.71
Rot. Bonds

About 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene

18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene (PubChem CID 141414484) has the molecular formula C26H15N and a molecular weight of 341.41 g/mol. Its IUPAC name is 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene.

Molecular Properties

Compound Name18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene
PubChem CID141414484
Molecular FormulaC26H15N
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene
SMILESc1ccc2c(c1)N=C1Cc3cccc4c3c(c3cccc5cccc4c53)=C12
InChIInChI=1S/C26H15N/c1-2-13-21-19(9-1)25-22(27-21)14-16-8-5-11-18-17-10-3-6-15-7-4-12-20(23(15)17)26(25)24(16)18/h1-13H,14H2
InChIKeyOTYISYWXOIZEDG-UHFFFAOYSA-N
XLogP5.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene with MolForge

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Related Compounds

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CID 174027584

Frequently Asked Questions

What is the IUPAC name of 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene?
The IUPAC name of 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene (CID 141414484) is 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene.
What is the SMILES notation for 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene?
The canonical SMILES for 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene is c1ccc2c(c1)N=C1Cc3cccc4c3c(c3cccc5cccc4c53)=C12.
What is the InChIKey of 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene?
The InChIKey is OTYISYWXOIZEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N/c1-2-13-21-19(9-1)25-22(27-21)14-16-8-5-11-18-17-10-3-6-15-7-4-12-20(23(15)17)26(25)24(16)18/h1-13H,14H2.
What are the key properties of 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene?
18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene has a molecular weight of 341.41 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-azaheptacyclo[13.10.1.12,6.011,26.017,25.019,24.010,27]heptacosa-1(25),2,4,6(27),7,9,11,13,15(26),17,19,21,23-tridecaene is sourced from PubChem (CID 141414484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).