9-(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-4-yl)carbazole

C42H24BNO3 — CID 177104346

About 9-(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-4-yl)carbazole

9-(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-4-yl)carbazole (PubChem CID 177104346) has the molecular formula C42H24BNO3 and a molecular weight of 601.47 g/mol. Its IUPAC name is 9-(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-4-yl)carbazole.

Molecular Properties

• Compound Name: 9-(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-4-yl)carbazole
• PubChem CID: 177104346
• Molecular Formula: C42H24BNO3
• Molecular Weight: 601.47 g/mol
• Exact Mass: 601.18
• IUPAC Name: 9-(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-4-yl)carbazole
• SMILES: c1cc2c3c(c1)-c1cc(-c4cccc5c4oc4ccccc45)ccc1OB3c1cc(-n3c4ccccc4c4ccccc43)ccc1O2
• InChI: InChI=1S/C42H24BNO3/c1-4-15-35-28(9-1)29-10-2-5-16-36(29)44(35)26-20-22-39-34(24-26)43-41-31(13-8-18-40(41)45-39)33-23-25(19-21-38(33)47-43)27-12-7-14-32-30-11-3-6-17-37(30)46-42(27)32/h1-24H
• InChIKey: MYKRQWQZPUHKDR-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-(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-4-yl)carbazole?

The IUPAC name of 9-(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-4-yl)carbazole (CID 177104346) is 9-(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-4-yl)carbazole.

What is the SMILES notation for 9-(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-4-yl)carbazole?

The canonical SMILES for 9-(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-4-yl)carbazole is c1cc2c3c(c1)-c1cc(-c4cccc5c4oc4ccccc45)ccc1OB3c1cc(-n3c4ccccc4c4ccccc43)ccc1O2.

What is the InChIKey of 9-(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-4-yl)carbazole?

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

What are the key properties of 9-(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-4-yl)carbazole?

9-(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-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-(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-4-yl)carbazole is sourced from PubChem (CID 177104346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).