9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole

C30H24BNO2 — CID 169046552

About 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole

9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole (PubChem CID 169046552) has the molecular formula C30H24BNO2 and a molecular weight of 441.34 g/mol. Its IUPAC name is 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole.

Molecular Properties

• Compound Name: 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole
• PubChem CID: 169046552
• Molecular Formula: C30H24BNO2
• Molecular Weight: 441.34 g/mol
• Exact Mass: 441.19
• IUPAC Name: 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole
• SMILES: c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2C1CCCCC1O3
• InChI: InChI=1S/C30H24BNO2/c1-5-13-24-20(9-1)21-10-2-6-14-25(21)32(24)19-17-28-30-29(18-19)34-27-16-8-4-12-23(27)31(30)22-11-3-7-15-26(22)33-28/h1-3,5-7,9-11,13-15,17-18,23,27H,4,8,12,16H2
• InChIKey: ODQDQWNMZLTAGR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.34
LogP ≤ 5	6.20
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 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole?

The IUPAC name of 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole (CID 169046552) is 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole.

What is the SMILES notation for 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole?

The canonical SMILES for 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole is c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2C1CCCCC1O3.

What is the InChIKey of 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole?

The InChIKey is ODQDQWNMZLTAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BNO2/c1-5-13-24-20(9-1)21-10-2-6-14-25(21)32(24)19-17-28-30-29(18-19)34-27-16-8-4-12-23(27)31(30)22-11-3-7-15-26(22)33-28/h1-3,5-7,9-11,13-15,17-18,23,27H,4,8,12,16H2.

What are the key properties of 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole?

9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole has a molecular weight of 441.34 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12-hexaen-11-yl)carbazole is sourced from PubChem (CID 169046552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).