1-(4-carbazol-9-ylphenyl)-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

C35H23BN2O2 — CID 139161521

About 1-(4-carbazol-9-ylphenyl)-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-(4-carbazol-9-ylphenyl)-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 139161521) has the molecular formula C35H23BN2O2 and a molecular weight of 514.39 g/mol. Its IUPAC name is 1-(4-carbazol-9-ylphenyl)-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 Name: 1-(4-carbazol-9-ylphenyl)-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: 139161521
• Molecular Formula: C35H23BN2O2
• Molecular Weight: 514.39 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-(4-carbazol-9-ylphenyl)-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
• SMILES: c1ccc2c(c1)O[B-]1(c3ccc(-n4c5ccccc5c5ccccc54)cc3)Oc3ccccc3-c3cccc-2[n+]31
• InChI: InChI=1S/C35H23BN2O2/c1-5-14-30-26(10-1)27-11-2-6-15-31(27)37(30)25-22-20-24(21-23-25)36-38-32(28-12-3-7-18-34(28)39-36)16-9-17-33(38)29-13-4-8-19-35(29)40-36/h1-23H
• InChIKey: CHHBAYYIMZPQIX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 27.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbazol-9-ylphenyl)-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-(4-carbazol-9-ylphenyl)-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 139161521) is 1-(4-carbazol-9-ylphenyl)-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-(4-carbazol-9-ylphenyl)-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-(4-carbazol-9-ylphenyl)-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(c3ccc(-n4c5ccccc5c5ccccc54)cc3)Oc3ccccc3-c3cccc-2[n+]31.

What is the InChIKey of 1-(4-carbazol-9-ylphenyl)-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 CHHBAYYIMZPQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23BN2O2/c1-5-14-30-26(10-1)27-11-2-6-15-31(27)37(30)25-22-20-24(21-23-25)36-38-32(28-12-3-7-18-34(28)39-36)16-9-17-33(38)29-13-4-8-19-35(29)40-36/h1-23H.

What are the key properties of 1-(4-carbazol-9-ylphenyl)-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-(4-carbazol-9-ylphenyl)-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 514.39 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-carbazol-9-ylphenyl)-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 139161521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).