2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene

C17H10N4 — CID 140950598

IUPAC2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene
SMILESc1ccc2c(c1)cnc1c2c2cccnc2c2ccnn21
InChIInChI=1S/C17H10N4/c1-2-5-12-11(4-1)10-19-17-15(12)13-6-3-8-18-16(13)14-7-9-20-21(14)17/h1-10H
InChIKeyNRXGVEHLNYNEEN-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.58
Rot. Bonds

About 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene

2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene (PubChem CID 140950598) has the molecular formula C17H10N4 and a molecular weight of 270.30 g/mol. Its IUPAC name is 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene
PubChem CID140950598
Molecular FormulaC17H10N4
Molecular Weight270.30 g/mol
Exact Mass270.09
IUPAC Name2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene
SMILESc1ccc2c(c1)cnc1c2c2cccnc2c2ccnn21
InChIInChI=1S/C17H10N4/c1-2-5-12-11(4-1)10-19-17-15(12)13-6-3-8-18-16(13)14-7-9-20-21(14)17/h1-10H
InChIKeyNRXGVEHLNYNEEN-UHFFFAOYSA-N
XLogP3.58
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene with MolForge

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CID 140950033
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Frequently Asked Questions

What is the IUPAC name of 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene?
The IUPAC name of 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene (CID 140950598) is 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene.
What is the SMILES notation for 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene?
The canonical SMILES for 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene is c1ccc2c(c1)cnc1c2c2cccnc2c2ccnn21.
What is the InChIKey of 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene?
The InChIKey is NRXGVEHLNYNEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4/c1-2-5-12-11(4-1)10-19-17-15(12)13-6-3-8-18-16(13)14-7-9-20-21(14)17/h1-10H.
What are the key properties of 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene?
2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene has a molecular weight of 270.30 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene is sourced from PubChem (CID 140950598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).