5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene

C29H17BN2O2 — CID 164771897

About 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene

5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene (PubChem CID 164771897) has the molecular formula C29H17BN2O2 and a molecular weight of 436.28 g/mol. Its IUPAC name is 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
• PubChem CID: 164771897
• Molecular Formula: C29H17BN2O2
• Molecular Weight: 436.28 g/mol
• Exact Mass: 436.14
• IUPAC Name: 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
• SMILES: c1ccc2c(c1)OB1c3ccc(-n4c5ccccc5c5ccccc54)nc3Oc3cccc-2c31
• InChI: InChI=1S/C29H17BN2O2/c1-4-12-23-18(8-1)19-9-2-5-13-24(19)32(23)27-17-16-22-29(31-27)33-26-15-7-11-21-20-10-3-6-14-25(20)34-30(22)28(21)26/h1-17H
• InChIKey: SOLIFEWHXWHXHL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.28
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

The IUPAC name of 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene (CID 164771897) is 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene.

What is the SMILES notation for 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

The canonical SMILES for 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene is c1ccc2c(c1)OB1c3ccc(-n4c5ccccc5c5ccccc54)nc3Oc3cccc-2c31.

What is the InChIKey of 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

The InChIKey is SOLIFEWHXWHXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BN2O2/c1-4-12-23-18(8-1)19-9-2-5-13-24(19)32(23)27-17-16-22-29(31-27)33-26-15-7-11-21-20-10-3-6-14-25(20)34-30(22)28(21)26/h1-17H.

What are the key properties of 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene has a molecular weight of 436.28 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-8,20-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 164771897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).