2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene

C18H16BNO2 — CID 6711458

IUPAC2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene
SMILESCc1[nH+]ccc2c1O[B-](c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C18H15BNO2/c1-14-18-17(12-13-20-14)21-19(22-18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3/q-1/p+1
InChIKeyNYPMKQWFNMPSMO-UHFFFAOYSA-O
MW289.14 g/mol
LogP1.84
Rot. Bonds2

About 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene

2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene (PubChem CID 6711458) has the molecular formula C18H16BNO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene.

Molecular Properties

Compound Name2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene
PubChem CID6711458
Molecular FormulaC18H16BNO2
Molecular Weight289.14 g/mol
Exact Mass289.13
IUPAC Name2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene
SMILESCc1[nH+]ccc2c1O[B-](c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C18H15BNO2/c1-14-18-17(12-13-20-14)21-19(22-18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3/q-1/p+1
InChIKeyNYPMKQWFNMPSMO-UHFFFAOYSA-O
XLogP1.84
TPSA32.60 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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene?
The IUPAC name of 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene (CID 6711458) is 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene.
What is the SMILES notation for 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene?
The canonical SMILES for 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene is Cc1[nH+]ccc2c1O[B-](c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene?
The InChIKey is NYPMKQWFNMPSMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15BNO2/c1-14-18-17(12-13-20-14)21-19(22-18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3/q-1/p+1.
What are the key properties of 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene?
2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene has a molecular weight of 289.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene is sourced from PubChem (CID 6711458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).