5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C18H11N3 — CID 137256687

IUPAC5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1[nH]c3ccc4ncnc4c3cc12
InChIInChI=1S/C18H11N3/c1-2-4-12-11(3-1)5-6-15-13(12)9-14-16(21-15)7-8-17-18(14)20-10-19-17/h1-10,21H
InChIKeyKZYKXERDFWIBOM-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.42
Rot. Bonds

About 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 137256687) has the molecular formula C18H11N3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID137256687
Molecular FormulaC18H11N3
Molecular Weight269.31 g/mol
Exact Mass269.10
IUPAC Name5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1[nH]c3ccc4ncnc4c3cc12
InChIInChI=1S/C18H11N3/c1-2-4-12-11(3-1)5-6-15-13(12)9-14-16(21-15)7-8-17-18(14)20-10-19-17/h1-10,21H
InChIKeyKZYKXERDFWIBOM-UHFFFAOYSA-N
XLogP4.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 137256687) is 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc2c(c1)ccc1[nH]c3ccc4ncnc4c3cc12.
What is the InChIKey of 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is KZYKXERDFWIBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3/c1-2-4-12-11(3-1)5-6-15-13(12)9-14-16(21-15)7-8-17-18(14)20-10-19-17/h1-10,21H.
What are the key properties of 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 269.31 g/mol, XLogP of 4.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,12-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 137256687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).