9-(5-carbazol-9-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-11-yl)carbazole

C42H25BN2OS — CID 177104215

About 9-(5-carbazol-9-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-11-yl)carbazole

9-(5-carbazol-9-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-11-yl)carbazole (PubChem CID 177104215) has the molecular formula C42H25BN2OS and a molecular weight of 616.55 g/mol. Its IUPAC name is 9-(5-carbazol-9-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-11-yl)carbazole.

Molecular Properties

• Compound Name: 9-(5-carbazol-9-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-11-yl)carbazole
• PubChem CID: 177104215
• Molecular Formula: C42H25BN2OS
• Molecular Weight: 616.55 g/mol
• Exact Mass: 616.18
• IUPAC Name: 9-(5-carbazol-9-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-11-yl)carbazole
• SMILES: c1ccc2c(c1)SB1c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(-n4c5ccccc5c5ccccc54)cc-2c31
• InChI: InChI=1S/C42H25BN2OS/c1-6-16-35-28(11-1)29-12-2-7-17-36(29)44(35)26-21-22-34-39(24-26)46-40-25-27(23-33-32-15-5-10-20-41(32)47-43(34)42(33)40)45-37-18-8-3-13-30(37)31-14-4-9-19-38(31)45/h1-25H
• InChIKey: GXNSLWUZXDVYGY-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 19.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	9.86
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-(5-carbazol-9-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-11-yl)carbazole?

The IUPAC name of 9-(5-carbazol-9-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-11-yl)carbazole (CID 177104215) is 9-(5-carbazol-9-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-11-yl)carbazole.

What is the SMILES notation for 9-(5-carbazol-9-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-11-yl)carbazole?

The canonical SMILES for 9-(5-carbazol-9-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-11-yl)carbazole is c1ccc2c(c1)SB1c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(-n4c5ccccc5c5ccccc54)cc-2c31.

What is the InChIKey of 9-(5-carbazol-9-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-11-yl)carbazole?

The InChIKey is GXNSLWUZXDVYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2OS/c1-6-16-35-28(11-1)29-12-2-7-17-36(29)44(35)26-21-22-34-39(24-26)46-40-25-27(23-33-32-15-5-10-20-41(32)47-43(34)42(33)40)45-37-18-8-3-13-30(37)31-14-4-9-19-38(31)45/h1-25H.

What are the key properties of 9-(5-carbazol-9-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-11-yl)carbazole?

9-(5-carbazol-9-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-11-yl)carbazole has a molecular weight of 616.55 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-carbazol-9-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-11-yl)carbazole is sourced from PubChem (CID 177104215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).