3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene

C12H8N6 — CID 68540845

IUPAC3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene
SMILESc1ccccc2c(ccc1)nnc1nnnnc12
InChIInChI=1S/C12H8N6/c1-2-4-6-8-10-9(7-5-3-1)11-12(15-13-10)16-18-17-14-11/h1-8H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+
InChIKeyNFTJFUONHRCBKN-SPCXORDVSA-N
MW236.24 g/mol
LogP1.49
Rot. Bonds

About 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene

3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene (PubChem CID 68540845) has the molecular formula C12H8N6 and a molecular weight of 236.24 g/mol. Its IUPAC name is 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene
PubChem CID68540845
Molecular FormulaC12H8N6
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene
SMILESc1ccccc2c(ccc1)nnc1nnnnc12
InChIInChI=1S/C12H8N6/c1-2-4-6-8-10-9(7-5-3-1)11-12(15-13-10)16-18-17-14-11/h1-8H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+
InChIKeyNFTJFUONHRCBKN-SPCXORDVSA-N
XLogP1.49
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
The IUPAC name of 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene (CID 68540845) is 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene.
What is the SMILES notation for 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
The canonical SMILES for 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene is c1ccccc2c(ccc1)nnc1nnnnc12.
What is the InChIKey of 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
The InChIKey is NFTJFUONHRCBKN-SPCXORDVSA-N. The full InChI is InChI=1S/C12H8N6/c1-2-4-6-8-10-9(7-5-3-1)11-12(15-13-10)16-18-17-14-11/h1-8H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+.
What are the key properties of 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene has a molecular weight of 236.24 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,8,9-hexazatricyclo[8.8.0.02,7]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene is sourced from PubChem (CID 68540845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).