4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

C18H16BNO2 — CID 139056882

IUPAC4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
SMILESCc1cc[n+]([B-]2(c3ccccc3)Oc3ccccc3O2)cc1
InChIInChI=1S/C18H16BNO2/c1-15-11-13-20(14-12-15)19(16-7-3-2-4-8-16)21-17-9-5-6-10-18(17)22-19/h2-14H,1H3
InChIKeyQKQYMAYSUCLDGF-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.45
Rot. Bonds2

About 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (PubChem CID 139056882) has the molecular formula C18H16BNO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
PubChem CID139056882
Molecular FormulaC18H16BNO2
Molecular Weight289.14 g/mol
Exact Mass289.13
IUPAC Name4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
SMILESCc1cc[n+]([B-]2(c3ccccc3)Oc3ccccc3O2)cc1
InChIInChI=1S/C18H16BNO2/c1-15-11-13-20(14-12-15)19(16-7-3-2-4-8-16)21-17-9-5-6-10-18(17)22-19/h2-14H,1H3
InChIKeyQKQYMAYSUCLDGF-UHFFFAOYSA-N
XLogP2.45
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium with MolForge

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Related Compounds

trimethyl-[(R)-(2,3,4,5,6-pentafluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]silane
CID 139159122
Diphenyl 1-pyridin-4-ylethenyl phosphate
CID 135076313
2-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056314
4-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056315
4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056879
4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056880
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056881
Benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 139066811
N,N-dimethyl-4-(5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl)aniline
CID 139173457
N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine
CID 102292282
[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159120
[(R)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159121

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The IUPAC name of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (CID 139056882) is 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The canonical SMILES for 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is Cc1cc[n+]([B-]2(c3ccccc3)Oc3ccccc3O2)cc1.
What is the InChIKey of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The InChIKey is QKQYMAYSUCLDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BNO2/c1-15-11-13-20(14-12-15)19(16-7-3-2-4-8-16)21-17-9-5-6-10-18(17)22-19/h2-14H,1H3.
What are the key properties of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium has a molecular weight of 289.14 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is sourced from PubChem (CID 139056882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).