8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene

C18H8N8 — CID 175886801

IUPAC8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene
SMILESc1cc2ccc3c(ccc4c5nnnnc5c5nnccc5c34)c2nn1
InChIInChI=1S/C18H8N8/c1-2-10-11(15-9(1)5-7-19-21-15)3-4-12-14(10)13-6-8-20-22-16(13)18-17(12)23-25-26-24-18/h1-8H
InChIKeyYJKPLHFPBNOKSY-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.61
Rot. Bonds

About 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene

8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene (PubChem CID 175886801) has the molecular formula C18H8N8 and a molecular weight of 336.32 g/mol. Its IUPAC name is 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene.

Molecular Properties

Compound Name8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene
PubChem CID175886801
Molecular FormulaC18H8N8
Molecular Weight336.32 g/mol
Exact Mass336.09
IUPAC Name8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene
SMILESc1cc2ccc3c(ccc4c5nnnnc5c5nnccc5c34)c2nn1
InChIInChI=1S/C18H8N8/c1-2-10-11(15-9(1)5-7-19-21-15)3-4-12-14(10)13-6-8-20-22-16(13)18-17(12)23-25-26-24-18/h1-8H
InChIKeyYJKPLHFPBNOKSY-UHFFFAOYSA-N
XLogP2.61
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene?
The IUPAC name of 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene (CID 175886801) is 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene.
What is the SMILES notation for 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene?
The canonical SMILES for 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene is c1cc2ccc3c(ccc4c5nnnnc5c5nnccc5c34)c2nn1.
What is the InChIKey of 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene?
The InChIKey is YJKPLHFPBNOKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N8/c1-2-10-11(15-9(1)5-7-19-21-15)3-4-12-14(10)13-6-8-20-22-16(13)18-17(12)23-25-26-24-18/h1-8H.
What are the key properties of 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene?
8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene has a molecular weight of 336.32 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,16,17,18,19,22,23-octazahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21(26),22,24-tridecaene is sourced from PubChem (CID 175886801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).