6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene

C20H14N2 — CID 130291389

IUPAC6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene
SMILESC1=c2cc3cc4cc5ncccc5cc4cc3cc2=NCC1
InChIInChI=1S/C20H14N2/c1-3-13-7-15-9-18-12-20-14(4-2-6-22-20)8-16(18)10-17(15)11-19(13)21-5-1/h1,3-5,7-12H,2,6H2
InChIKeyZPEKRFFTNPUGJB-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.35
Rot. Bonds

About 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene

6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene (PubChem CID 130291389) has the molecular formula C20H14N2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene.

Molecular Properties

Compound Name6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene
PubChem CID130291389
Molecular FormulaC20H14N2
Molecular Weight282.35 g/mol
Exact Mass282.12
IUPAC Name6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene
SMILESC1=c2cc3cc4cc5ncccc5cc4cc3cc2=NCC1
InChIInChI=1S/C20H14N2/c1-3-13-7-15-9-18-12-20-14(4-2-6-22-20)8-16(18)10-17(15)11-19(13)21-5-1/h1,3-5,7-12H,2,6H2
InChIKeyZPEKRFFTNPUGJB-UHFFFAOYSA-N
XLogP3.35
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene?
The IUPAC name of 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene (CID 130291389) is 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene.
What is the SMILES notation for 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene?
The canonical SMILES for 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene is C1=c2cc3cc4cc5ncccc5cc4cc3cc2=NCC1.
What is the InChIKey of 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene?
The InChIKey is ZPEKRFFTNPUGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2/c1-3-13-7-15-9-18-12-20-14(4-2-6-22-20)8-16(18)10-17(15)11-19(13)21-5-1/h1,3-5,7-12H,2,6H2.
What are the key properties of 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene?
6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene has a molecular weight of 282.35 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene is sourced from PubChem (CID 130291389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).