1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

C54H36B2N2O4 — CID 139138356

IUPAC1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESc1ccc2c(c1)O[B-]1(c3cccc4ccccc34)Oc3ccccc3-c3cccc-2[n+]31.c1ccc2c(c1)O[B-]1(c3cccc4ccccc34)Oc3ccccc3-c3cccc-2[n+]31
InChIInChI=1S/2C27H18BNO2/c2*1-2-11-20-19(9-1)10-7-14-23(20)28-29-24(21-12-3-5-17-26(21)30-28)15-8-16-25(29)22-13-4-6-18-27(22)31-28/h2*1-18H
InChIKeyJSYFKMOFFFZLEY-UHFFFAOYSA-N
MW798.52 g/mol
LogP9.88
Rot. Bonds2

About 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (PubChem CID 139138356) has the molecular formula C54H36B2N2O4 and a molecular weight of 798.52 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.

Molecular Properties

Compound Name1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
PubChem CID139138356
Molecular FormulaC54H36B2N2O4
Molecular Weight798.52 g/mol
Exact Mass798.29
IUPAC Name1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESc1ccc2c(c1)O[B-]1(c3cccc4ccccc34)Oc3ccccc3-c3cccc-2[n+]31.c1ccc2c(c1)O[B-]1(c3cccc4ccccc34)Oc3ccccc3-c3cccc-2[n+]31
InChIInChI=1S/2C27H18BNO2/c2*1-2-11-20-19(9-1)10-7-14-23(20)28-29-24(21-12-3-5-17-26(21)30-28)15-8-16-25(29)22-13-4-6-18-27(22)31-28/h2*1-18H
InChIKeyJSYFKMOFFFZLEY-UHFFFAOYSA-N
XLogP9.88
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.52
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The IUPAC name of 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (CID 139138356) is 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.
What is the SMILES notation for 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The canonical SMILES for 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is c1ccc2c(c1)O[B-]1(c3cccc4ccccc34)Oc3ccccc3-c3cccc-2[n+]31.c1ccc2c(c1)O[B-]1(c3cccc4ccccc34)Oc3ccccc3-c3cccc-2[n+]31.
What is the InChIKey of 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The InChIKey is JSYFKMOFFFZLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18BNO2/c2*1-2-11-20-19(9-1)10-7-14-23(20)28-29-24(21-12-3-5-17-26(21)30-28)15-8-16-25(29)22-13-4-6-18-27(22)31-28/h2*1-18H.
What are the key properties of 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene has a molecular weight of 798.52 g/mol, XLogP of 9.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is sourced from PubChem (CID 139138356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).