2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

C21H9N3 — CID 134821771

IUPAC2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1cc2ncc3ccc4ncc5ccc6ncc1c1c6c5c4c3c21
InChIInChI=1S/C21H9N3/c1-4-13-19-16-10(1)7-22-14-5-2-12-9-24-15-6-3-11(8-23-13)17(19)21(15)18(12)20(14)16/h1-9H
InChIKeyLGVWRCSFKXLCJC-UHFFFAOYSA-N
MW303.32 g/mol
LogP5.10
Rot. Bonds

About 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (PubChem CID 134821771) has the molecular formula C21H9N3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
PubChem CID134821771
Molecular FormulaC21H9N3
Molecular Weight303.32 g/mol
Exact Mass303.08
IUPAC Name2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1cc2ncc3ccc4ncc5ccc6ncc1c1c6c5c4c3c21
InChIInChI=1S/C21H9N3/c1-4-13-19-16-10(1)7-22-14-5-2-12-9-24-15-6-3-11(8-23-13)17(19)21(15)18(12)20(14)16/h1-9H
InChIKeyLGVWRCSFKXLCJC-UHFFFAOYSA-N
XLogP5.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.32
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The IUPAC name of 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (CID 134821771) is 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.
What is the SMILES notation for 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The canonical SMILES for 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is c1cc2ncc3ccc4ncc5ccc6ncc1c1c6c5c4c3c21.
What is the InChIKey of 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The InChIKey is LGVWRCSFKXLCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9N3/c1-4-13-19-16-10(1)7-22-14-5-2-12-9-24-15-6-3-11(8-23-13)17(19)21(15)18(12)20(14)16/h1-9H.
What are the key properties of 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene has a molecular weight of 303.32 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 134821771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).