9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole

C48H28BNO3 — CID 177103821

About 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole

9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole (PubChem CID 177103821) has the molecular formula C48H28BNO3 and a molecular weight of 677.57 g/mol. Its IUPAC name is 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole
• PubChem CID: 177103821
• Molecular Formula: C48H28BNO3
• Molecular Weight: 677.57 g/mol
• Exact Mass: 677.22
• IUPAC Name: 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc3c(c2)B2Oc4cc(-c5ccc6c(c5)oc5ccccc56)ccc4-c4cccc(c42)O3)c1
• InChI: InChI=1S/C48H28BNO3/c1-5-15-40(50-41-16-6-2-11-33(41)34-12-3-7-17-42(34)50)32(10-1)31-22-25-44-39(26-31)49-48-38(14-9-19-45(48)52-44)37-24-21-30(28-47(37)53-49)29-20-23-36-35-13-4-8-18-43(35)51-46(36)27-29/h1-28H
• InChIKey: HNNJHHGKKIOSJP-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 36.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.57
LogP ≤ 5	11.29
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-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole?

The IUPAC name of 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole (CID 177103821) is 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole.

What is the SMILES notation for 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole?

The canonical SMILES for 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole is c1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc3c(c2)B2Oc4cc(-c5ccc6c(c5)oc5ccccc56)ccc4-c4cccc(c42)O3)c1.

What is the InChIKey of 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole?

The InChIKey is HNNJHHGKKIOSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BNO3/c1-5-15-40(50-41-16-6-2-11-33(41)34-12-3-7-17-42(34)50)32(10-1)31-22-25-44-39(26-31)49-48-38(14-9-19-45(48)52-44)37-24-21-30(28-47(37)53-49)29-20-23-36-35-13-4-8-18-43(35)51-46(36)27-29/h1-28H.

What are the key properties of 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole?

9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole has a molecular weight of 677.57 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(17-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(19),15,17-nonaen-4-yl)phenyl]carbazole is sourced from PubChem (CID 177103821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).