9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole

C42H24BNO3 — CID 177105158

About 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole

9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole (PubChem CID 177105158) has the molecular formula C42H24BNO3 and a molecular weight of 601.47 g/mol. Its IUPAC name is 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole.

Molecular Properties

• Compound Name: 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole
• PubChem CID: 177105158
• Molecular Formula: C42H24BNO3
• Molecular Weight: 601.47 g/mol
• Exact Mass: 601.18
• IUPAC Name: 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole
• SMILES: c1ccc2c(c1)OB1c3cc(-n4c5ccccc5c5ccccc54)ccc3Oc3cc(-c4ccc5c(c4)oc4ccccc45)cc-2c31
• InChI: InChI=1S/C42H24BNO3/c1-5-13-35-28(9-1)29-10-2-6-14-36(29)44(35)27-18-20-39-34(24-27)43-42-33(31-12-4-8-16-38(31)47-43)21-26(23-41(42)46-39)25-17-19-32-30-11-3-7-15-37(30)45-40(32)22-25/h1-24H
• InChIKey: KJACJIRDYJOFRS-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 36.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.47
LogP ≤ 5	9.62
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 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole?

The IUPAC name of 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole (CID 177105158) is 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole.

What is the SMILES notation for 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole?

The canonical SMILES for 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole is c1ccc2c(c1)OB1c3cc(-n4c5ccccc5c5ccccc54)ccc3Oc3cc(-c4ccc5c(c4)oc4ccccc45)cc-2c31.

What is the InChIKey of 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole?

The InChIKey is KJACJIRDYJOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24BNO3/c1-5-13-35-28(9-1)29-10-2-6-14-36(29)44(35)27-18-20-39-34(24-27)43-42-33(31-12-4-8-16-38(31)47-43)21-26(23-41(42)46-39)25-17-19-32-30-11-3-7-15-37(30)45-40(32)22-25/h1-24H.

What are the key properties of 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole?

9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole has a molecular weight of 601.47 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(11-dibenzofuran-3-yl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl)carbazole is sourced from PubChem (CID 177105158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).