1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

C14H12N2+2 — CID 722265

IUPAC1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESc1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4
InChIInChI=1S/C14H12N2/c1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16/h1-8H,9-10H2/q+2
InChIKeyPUSYDLRAPRZFQW-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds

About 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (PubChem CID 722265) has the molecular formula C14H12N2+2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.

Molecular Properties

Compound Name1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
PubChem CID722265
Molecular FormulaC14H12N2+2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESc1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4
InChIInChI=1S/C14H12N2/c1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16/h1-8H,9-10H2/q+2
InChIKeyPUSYDLRAPRZFQW-UHFFFAOYSA-N
XLogP1.58
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The IUPAC name of 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (CID 722265) is 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.
What is the SMILES notation for 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The canonical SMILES for 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4.
What is the InChIKey of 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The InChIKey is PUSYDLRAPRZFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2/c1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16/h1-8H,9-10H2/q+2.
What are the key properties of 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene has a molecular weight of 208.26 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is sourced from PubChem (CID 722265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).