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

C27H18BNO2 — CID 102080100

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
InChIInChI=1S/C27H18BNO2/c1-2-11-20-19(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/h1-18H
InChIKeyJAFJGJRYGOTUNE-UHFFFAOYSA-N
MW399.26 g/mol
LogP4.94
Rot. Bonds1

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 102080100) has the molecular formula C27H18BNO2 and a molecular weight of 399.26 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 CID102080100
Molecular FormulaC27H18BNO2
Molecular Weight399.26 g/mol
Exact Mass399.14
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
InChIInChI=1S/C27H18BNO2/c1-2-11-20-19(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/h1-18H
InChIKeyJAFJGJRYGOTUNE-UHFFFAOYSA-N
XLogP4.94
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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N,N-bis(4-butylphenyl)-4-(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-nonaen-1-yl)aniline
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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 102080100) 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.
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 JAFJGJRYGOTUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BNO2/c1-2-11-20-19(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/h1-18H.
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 399.26 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 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 102080100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).