5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene

C12H12N2+2 — CID 102152277

IUPAC5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene
SMILESc1c[n+]2ccc1-c1cc[n+](cc1)CC2
InChIInChI=1S/C12H12N2/c1-5-13-6-2-11(1)12-3-7-14(8-4-12)10-9-13/h1-8H,9-10H2/q+2
InChIKeyPTKBUZYDLGDCLE-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.94
Rot. Bonds

About 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene

5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene (PubChem CID 102152277) has the molecular formula C12H12N2+2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene.

Molecular Properties

Compound Name5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene
PubChem CID102152277
Molecular FormulaC12H12N2+2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene
SMILESc1c[n+]2ccc1-c1cc[n+](cc1)CC2
InChIInChI=1S/C12H12N2/c1-5-13-6-2-11(1)12-3-7-14(8-4-12)10-9-13/h1-8H,9-10H2/q+2
InChIKeyPTKBUZYDLGDCLE-UHFFFAOYSA-N
XLogP0.94
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,10-diazoniatricyclo[8.2.2.22,5]hexadeca-1(13),2(16),3,5(15),10(14),11-hexaene
CID 101215330
5,18-diazoniatricyclo[16.2.2.22,5]tetracosa-1(21),2(24),3,5(23),18(22),19-hexaene
CID 66799483
5,14,21,25-tetrazoniahexacyclo[23.2.2.22,5.214,17.218,21.07,12]pentatriaconta-1(28),2(35),3,5(34),7,9,11,14,16,18(31),19,21(30),25(29),26,32-pentadecaene tetrabromide
CID 10652817
5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate
CID 11040455
8,13,26,37-tetraoxa-5,16,23,40-tetrazoniaoctacyclo[38.2.2.22,5.29,12.216,19.220,23.027,32.031,36]dopentaconta-1(43),2(52),3,5(51),9,11,16,18,20(46),21,23(45),27,29,31,33,35,40(44),41,47,49-icosaene tetrahexafluorophosphate
CID 10582242
(15Z)-13,18-bis(methylsulfanyl)-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide
CID 24939372
3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide
CID 53309854
(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene
CID 42615215
CID 140820000
CID 140820000
(15Z)-13,18-bis(methylsulfanyl)-8,23-dioxa-11,14,17,20,31,32-hexathia-5,26-diazoniapentacyclo[24.2.2.22,5.112,15.116,19]tetratriaconta-1(29),2(34),3,5(33),12,15,18,26(30),27-nonaene diiodide
CID 45115289
24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene
CID 15328515
12,33,46,53-tetraza-5,19,26,40-tetrazoniaundecacyclo[38.2.2.22,5.219,22.223,26.17,11.110,14.113,17.128,32.131,35.134,38]hexapentaconta-1(43),2(56),3,5(55),7(54),8,10,12,14(53),15,17(52),19,21,23(49),24,26(48),28(47),29,31(46),32,34,36,38(45),40(44),41,50-hexacosaene tetrahexafluorophosphate
CID 10080118

Frequently Asked Questions

What is the IUPAC name of 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene?
The IUPAC name of 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene (CID 102152277) is 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene.
What is the SMILES notation for 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene?
The canonical SMILES for 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene is c1c[n+]2ccc1-c1cc[n+](cc1)CC2.
What is the InChIKey of 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene?
The InChIKey is PTKBUZYDLGDCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-5-13-6-2-11(1)12-3-7-14(8-4-12)10-9-13/h1-8H,9-10H2/q+2.
What are the key properties of 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene?
5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene has a molecular weight of 184.24 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diazoniatricyclo[6.2.2.22,5]tetradeca-1(11),2(14),3,5(13),8(12),9-hexaene is sourced from PubChem (CID 102152277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).