9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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

C42H24BNO2S — CID 177104554

About 9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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-4-yl-8-oxa-20-thia-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 177104554) has the molecular formula C42H24BNO2S and a molecular weight of 617.54 g/mol. Its IUPAC name is 9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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-4-yl-8-oxa-20-thia-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: 177104554
• Molecular Formula: C42H24BNO2S
• Molecular Weight: 617.54 g/mol
• Exact Mass: 617.16
• IUPAC Name: 9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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)SB1c3cc(-n4c5ccccc5c5ccccc54)ccc3Oc3cc(-c4cccc5c4oc4ccccc45)cc-2c31
• InChI: InChI=1S/C42H24BNO2S/c1-5-16-35-28(10-1)29-11-2-6-17-36(29)44(35)26-20-21-38-34(24-26)43-41-33(31-13-4-8-19-40(31)47-43)22-25(23-39(41)45-38)27-14-9-15-32-30-12-3-7-18-37(30)46-42(27)32/h1-24H
• InChIKey: MRVFSNIGLLNVCK-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 27.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	10.33
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-4-yl-8-oxa-20-thia-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-4-yl-8-oxa-20-thia-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 177104554) is 9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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-4-yl-8-oxa-20-thia-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-4-yl-8-oxa-20-thia-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)SB1c3cc(-n4c5ccccc5c5ccccc54)ccc3Oc3cc(-c4cccc5c4oc4ccccc45)cc-2c31.

What is the InChIKey of 9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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 MRVFSNIGLLNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24BNO2S/c1-5-16-35-28(10-1)29-11-2-6-17-36(29)44(35)26-20-21-38-34(24-26)43-41-33(31-13-4-8-19-40(31)47-43)22-25(23-39(41)45-38)27-14-9-15-32-30-12-3-7-18-37(30)46-42(27)32/h1-24H.

What are the key properties of 9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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-4-yl-8-oxa-20-thia-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 617.54 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(11-dibenzofuran-4-yl-8-oxa-20-thia-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 177104554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).