9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole

C48H28BNO3 — CID 177104397

About 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole

9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole (PubChem CID 177104397) has the molecular formula C48H28BNO3 and a molecular weight of 677.57 g/mol. Its IUPAC name is 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole
• PubChem CID: 177104397
• Molecular Formula: C48H28BNO3
• Molecular Weight: 677.57 g/mol
• Exact Mass: 677.22
• IUPAC Name: 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole
• SMILES: c1cc(-c2ccc3c(c2)Oc2cccc4c2B3Oc2ccc(-c3cccc5c3oc3ccccc35)cc2-4)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C48H28BNO3/c1-4-18-41-34(12-1)35-13-2-5-19-42(35)50(41)32-11-7-10-29(26-32)30-22-24-40-46(28-30)51-45-21-9-16-37-39-27-31(23-25-44(39)53-49(40)47(37)45)33-15-8-17-38-36-14-3-6-20-43(36)52-48(33)38/h1-28H
• InChIKey: FZCKRKQJJIXWCV-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-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole?

The IUPAC name of 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole (CID 177104397) is 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole.

What is the SMILES notation for 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole?

The canonical SMILES for 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole is c1cc(-c2ccc3c(c2)Oc2cccc4c2B3Oc2ccc(-c3cccc5c3oc3ccccc35)cc2-4)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole?

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

What are the key properties of 9-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole?

9-[3-(16-dibenzofuran-4-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-5-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-[3-(16-dibenzofuran-4-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-5-yl)phenyl]carbazole is sourced from PubChem (CID 177104397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).