2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene

C18H11N3 — CID 46209728

IUPAC2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene
SMILESc1ccc2c(c1)Nc1cc3cccnc3c3nccc-2c13
InChIInChI=1S/C18H11N3/c1-2-6-14-12(5-1)13-7-9-20-18-16(13)15(21-14)10-11-4-3-8-19-17(11)18/h1-10,21H
InChIKeyYDEXFIAWBZNTOP-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.51
Rot. Bonds

About 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene

2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene (PubChem CID 46209728) has the molecular formula C18H11N3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene.

Molecular Properties

Compound Name2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene
PubChem CID46209728
Molecular FormulaC18H11N3
Molecular Weight269.31 g/mol
Exact Mass269.10
IUPAC Name2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene
SMILESc1ccc2c(c1)Nc1cc3cccnc3c3nccc-2c13
InChIInChI=1S/C18H11N3/c1-2-6-14-12(5-1)13-7-9-20-18-16(13)15(21-14)10-11-4-3-8-19-17(11)18/h1-10,21H
InChIKeyYDEXFIAWBZNTOP-UHFFFAOYSA-N
XLogP4.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene?
The IUPAC name of 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene (CID 46209728) is 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene.
What is the SMILES notation for 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene?
The canonical SMILES for 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene is c1ccc2c(c1)Nc1cc3cccnc3c3nccc-2c13.
What is the InChIKey of 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene?
The InChIKey is YDEXFIAWBZNTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3/c1-2-6-14-12(5-1)13-7-9-20-18-16(13)15(21-14)10-11-4-3-8-19-17(11)18/h1-10,21H.
What are the key properties of 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene?
2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene has a molecular weight of 269.31 g/mol, XLogP of 4.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene is sourced from PubChem (CID 46209728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).