2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene

C16H12BCl2N — CID 171398062

IUPAC2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene
SMILESCl[B-]1(Cl)c2cc3ccccc3cc2Cc2cccc[n+]21
InChIInChI=1S/C16H12BCl2N/c18-17(19)16-11-13-6-2-1-5-12(13)9-14(16)10-15-7-3-4-8-20(15)17/h1-9,11H,10H2
InChIKeyZNZBAFHSIKCSQY-UHFFFAOYSA-N
MW300.00 g/mol
LogP3.20
Rot. Bonds

About 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene

2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene (PubChem CID 171398062) has the molecular formula C16H12BCl2N and a molecular weight of 300.00 g/mol. Its IUPAC name is 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene.

Molecular Properties

Compound Name2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene
PubChem CID171398062
Molecular FormulaC16H12BCl2N
Molecular Weight300.00 g/mol
Exact Mass299.04
IUPAC Name2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene
SMILESCl[B-]1(Cl)c2cc3ccccc3cc2Cc2cccc[n+]21
InChIInChI=1S/C16H12BCl2N/c18-17(19)16-11-13-6-2-1-5-12(13)9-14(16)10-15-7-3-4-8-20(15)17/h1-9,11H,10H2
InChIKeyZNZBAFHSIKCSQY-UHFFFAOYSA-N
XLogP3.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.00
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene with MolForge

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Related Compounds

17,17-dimethyl-16-azonia-17-boranuidatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 50916808
1H-cyclopropa[b]naphthalene;ethane
CID 144907572
5,7,14,16-tetrahydrohexacene
CID 139940246
7,12-dihydroisoquinolino[2,3-b]isoquinolin-6-ium
CID 101429187
1,4-dihydroanthracene
CID 10142816
2,14-diazapentacyclo[14.8.0.04,13.06,11.018,23]tetracosa-1(24),4,6,8,10,12,16,18,20,22-decaene
CID 23659227
hexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
CID 58250867
nonacyclo[19.16.0.03,19.04,17.06,15.08,13.023,36.025,34.027,32]heptatriaconta-1(37),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33,35-octadecaene
CID 59787194
heptacyclo[14.10.2.02,15.04,13.06,11.017,26.019,24]octacosa-2(15),4,6,8,10,12,17(26),19,21,23,27-undecaene
CID 102090175
methane;1,2,3,4-tetrahydroanthracene
CID 158805495
1,3-dihydrobenzo[f][2]benzofuran
CID 15555103
1,4-dibromo-5,12-dihydrotetracene
CID 158501060

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene?
The IUPAC name of 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene (CID 171398062) is 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene.
What is the SMILES notation for 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene?
The canonical SMILES for 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene is Cl[B-]1(Cl)c2cc3ccccc3cc2Cc2cccc[n+]21.
What is the InChIKey of 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene?
The InChIKey is ZNZBAFHSIKCSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BCl2N/c18-17(19)16-11-13-6-2-1-5-12(13)9-14(16)10-15-7-3-4-8-20(15)17/h1-9,11H,10H2.
What are the key properties of 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene?
2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene has a molecular weight of 300.00 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-azonia-2-boranuidatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaene is sourced from PubChem (CID 171398062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).