9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole

C36H22BNO2 — CID 177104398

About 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole

9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole (PubChem CID 177104398) has the molecular formula C36H22BNO2 and a molecular weight of 511.39 g/mol. Its IUPAC name is 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole.

Molecular Properties

• Compound Name: 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole
• PubChem CID: 177104398
• Molecular Formula: C36H22BNO2
• Molecular Weight: 511.39 g/mol
• Exact Mass: 511.17
• IUPAC Name: 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole
• SMILES: c1ccc(-c2cc3c4c(c2)-c2ccccc2OB4c2cccc(-n4c5ccccc5c5ccccc54)c2O3)cc1
• InChI: InChI=1S/C36H22BNO2/c1-2-11-23(12-3-1)24-21-28-27-15-6-9-20-33(27)40-37-29-16-10-19-32(36(29)39-34(22-24)35(28)37)38-30-17-7-4-13-25(30)26-14-5-8-18-31(26)38/h1-22H
• InChIKey: IJTQXWMQBIOJFW-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole?

The IUPAC name of 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole (CID 177104398) is 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole.

What is the SMILES notation for 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole?

The canonical SMILES for 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole is c1ccc(-c2cc3c4c(c2)-c2ccccc2OB4c2cccc(-n4c5ccccc5c5ccccc54)c2O3)cc1.

What is the InChIKey of 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole?

The InChIKey is IJTQXWMQBIOJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BNO2/c1-2-11-23(12-3-1)24-21-28-27-15-6-9-20-33(27)40-37-29-16-10-19-32(36(29)39-34(22-24)35(28)37)38-30-17-7-4-13-25(30)26-14-5-8-18-31(26)38/h1-22H.

What are the key properties of 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole?

9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole has a molecular weight of 511.39 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(11-phenyl-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-6-yl)carbazole is sourced from PubChem (CID 177104398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).