14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

C25H16N+ — CID 102373956

IUPAC14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc[n+]4ccc5ccc6ccccc6c5c34)cc2c1
InChIInChI=1S/C25H16N/c1-2-7-20-16-23-21(15-19(20)6-1)12-14-26-13-11-18-10-9-17-5-3-4-8-22(17)24(18)25(23)26/h1-16H/q+1
InChIKeyOSWAOXAMZLAPFE-UHFFFAOYSA-N
MW330.41 g/mol
LogP6.04
Rot. Bonds

About 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (PubChem CID 102373956) has the molecular formula C25H16N+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
PubChem CID102373956
Molecular FormulaC25H16N+
Molecular Weight330.41 g/mol
Exact Mass330.13
IUPAC Name14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc[n+]4ccc5ccc6ccccc6c5c34)cc2c1
InChIInChI=1S/C25H16N/c1-2-7-20-16-23-21(15-19(20)6-1)12-14-26-13-11-18-10-9-17-5-3-4-8-22(17)24(18)25(23)26/h1-16H/q+1
InChIKeyOSWAOXAMZLAPFE-UHFFFAOYSA-N
XLogP6.04
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 15782478
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentaphene;perylene
CID 159419403
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
benzo[a]anthracene;hydrobromide
CID 159787028
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
anthracene;naphthalene;phenanthrene
CID 158591187

Frequently Asked Questions

What is the IUPAC name of 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (CID 102373956) is 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is c1ccc2cc3c(cc[n+]4ccc5ccc6ccccc6c5c34)cc2c1.
What is the InChIKey of 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The InChIKey is OSWAOXAMZLAPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N/c1-2-7-20-16-23-21(15-19(20)6-1)12-14-26-13-11-18-10-9-17-5-3-4-8-22(17)24(18)25(23)26/h1-16H/q+1.
What are the key properties of 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene has a molecular weight of 330.41 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 102373956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).