(1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium

C16H11N2O+ — CID 10450171

IUPAC(1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium
SMILESN#[N+]c1ccc2c(c1)[C@H]1CC(=O)[C@@H]2c2ccccc21
InChIInChI=1S/C16H11N2O/c17-18-9-5-6-12-13(7-9)14-8-15(19)16(12)11-4-2-1-3-10(11)14/h1-7,14,16H,8H2/q+1/t14-,16+/m0/s1
InChIKeyFQELEFUMWBCVSI-GOEBONIOSA-N
MW247.28 g/mol
LogP3.72
Rot. Bonds

About (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium

(1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium (PubChem CID 10450171) has the molecular formula C16H11N2O+ and a molecular weight of 247.28 g/mol. Its IUPAC name is (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium.

Molecular Properties

Compound Name(1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium
PubChem CID10450171
Molecular FormulaC16H11N2O+
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name(1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium
SMILESN#[N+]c1ccc2c(c1)[C@H]1CC(=O)[C@@H]2c2ccccc21
InChIInChI=1S/C16H11N2O/c17-18-9-5-6-12-13(7-9)14-8-15(19)16(12)11-4-2-1-3-10(11)14/h1-7,14,16H,8H2/q+1/t14-,16+/m0/s1
InChIKeyFQELEFUMWBCVSI-GOEBONIOSA-N
XLogP3.72
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2(21),3,5,7,9,11,13,15,17,19,23,25,27-tridecaen-29-one
CID 91331119
tricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 575764
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
(1R,8R,10S,13R)-tetracyclo[6.6.1.110,13.02,7]hexadeca-2,4,6-triene-9,14-dione
CID 98557806
nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,8,10,17,19,21,23,25,27,29,31,33-tetradecaene-3,14-dione
CID 139088210
phenanthrene-3-diazonium hexafluorophosphate
CID 10893474
(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
CID 124539739
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
benzenediazonium;sulfane
CID 172792880
(3R)-3-naphthalen-1-yl-2,3-dihydroinden-1-one
CID 134952620
heptadecacyclo[22.14.6.65,20.69,16.628,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50.051,56.057,62]dohexaconta-2(23),4(21),6(19),8(17),10,12,14,25(38),27(36),29,31,33,39,41,43,45,47,49,51,53,55,57,59,61-tetracosaene-3,7,18,22,26,37-hexone
CID 72809601
3-(2,3-dichlorophenyl)-2,3-dihydroinden-1-one
CID 59581979

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium?
The IUPAC name of (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium (CID 10450171) is (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium.
What is the SMILES notation for (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium?
The canonical SMILES for (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium is N#[N+]c1ccc2c(c1)[C@H]1CC(=O)[C@@H]2c2ccccc21.
What is the InChIKey of (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium?
The InChIKey is FQELEFUMWBCVSI-GOEBONIOSA-N. The full InChI is InChI=1S/C16H11N2O/c17-18-9-5-6-12-13(7-9)14-8-15(19)16(12)11-4-2-1-3-10(11)14/h1-7,14,16H,8H2/q+1/t14-,16+/m0/s1.
What are the key properties of (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium?
(1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium has a molecular weight of 247.28 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-4-diazonium is sourced from PubChem (CID 10450171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).