3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole

C42H24BNO2S — CID 123330057

About 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole

3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole (PubChem CID 123330057) has the molecular formula C42H24BNO2S and a molecular weight of 617.54 g/mol. Its IUPAC name is 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole.

Molecular Properties

• Compound Name: 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
• PubChem CID: 123330057
• Molecular Formula: C42H24BNO2S
• Molecular Weight: 617.54 g/mol
• Exact Mass: 617.16
• IUPAC Name: 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
• SMILES: c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)cc3c1B2c1ccccc1O3
• InChI: InChI=1S/C42H24BNO2S/c1-5-13-34-28(9-1)30-21-25(26-18-20-41-31(22-26)29-10-2-8-16-40(29)47-41)17-19-35(30)44(34)27-23-38-42-39(24-27)46-37-15-7-4-12-33(37)43(42)32-11-3-6-14-36(32)45-38/h1-24H
• InChIKey: LEOPTMMCKILXIT-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 23.39 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	9.55
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 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The IUPAC name of 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole (CID 123330057) is 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole.

What is the SMILES notation for 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The canonical SMILES for 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole is c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)ccc43)cc3c1B2c1ccccc1O3.

What is the InChIKey of 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

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

What are the key properties of 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole has a molecular weight of 617.54 g/mol, XLogP of 9.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzothiophen-2-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole is sourced from PubChem (CID 123330057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).