7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene

C26H20N2+2 — CID 3927921

IUPAC7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene
SMILESc1ccc(-c2cc[n+]3c4c2ccc2c(-c5ccccc5)cc[n+](c24)CC3)cc1
InChIInChI=1S/C26H20N2/c1-3-7-19(8-4-1)21-13-15-27-17-18-28-16-14-22(20-9-5-2-6-10-20)24-12-11-23(21)25(27)26(24)28/h1-16H,17-18H2/q+2
InChIKeyOZAPLKDXSLVXDE-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.92
Rot. Bonds2

About 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene

7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene (PubChem CID 3927921) has the molecular formula C26H20N2+2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene.

Molecular Properties

Compound Name7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene
PubChem CID3927921
Molecular FormulaC26H20N2+2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene
SMILESc1ccc(-c2cc[n+]3c4c2ccc2c(-c5ccccc5)cc[n+](c24)CC3)cc1
InChIInChI=1S/C26H20N2/c1-3-7-19(8-4-1)21-13-15-27-17-18-28-16-14-22(20-9-5-2-6-10-20)24-12-11-23(21)25(27)26(24)28/h1-16H,17-18H2/q+2
InChIKeyOZAPLKDXSLVXDE-UHFFFAOYSA-N
XLogP4.92
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.92
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 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene?
The IUPAC name of 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene (CID 3927921) is 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene.
What is the SMILES notation for 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene?
The canonical SMILES for 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene is c1ccc(-c2cc[n+]3c4c2ccc2c(-c5ccccc5)cc[n+](c24)CC3)cc1.
What is the InChIKey of 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene?
The InChIKey is OZAPLKDXSLVXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2/c1-3-7-19(8-4-1)21-13-15-27-17-18-28-16-14-22(20-9-5-2-6-10-20)24-12-11-23(21)25(27)26(24)28/h1-16H,17-18H2/q+2.
What are the key properties of 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene?
7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene has a molecular weight of 360.46 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-diphenyl-1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene is sourced from PubChem (CID 3927921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).