9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole

C42H26BNO2 — CID 123573713

About 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole

9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole (PubChem CID 123573713) has the molecular formula C42H26BNO2 and a molecular weight of 587.49 g/mol. Its IUPAC name is 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole
• PubChem CID: 123573713
• Molecular Formula: C42H26BNO2
• Molecular Weight: 587.49 g/mol
• Exact Mass: 587.21
• IUPAC Name: 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole
• SMILES: c1ccc(-c2cc3c4c(c2)Oc2c(cccc2-c2ccc(-n5c6ccccc6c6ccccc65)cc2)B4c2ccccc2O3)cc1
• InChI: InChI=1S/C42H26BNO2/c1-2-11-27(12-3-1)29-25-39-41-40(26-29)46-42-31(15-10-17-35(42)43(41)34-16-6-9-20-38(34)45-39)28-21-23-30(24-22-28)44-36-18-7-4-13-32(36)33-14-5-8-19-37(33)44/h1-26H
• InChIKey: GYJQWLYNCGESIT-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	8.85
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-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole?

The IUPAC name of 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole (CID 123573713) is 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole.

What is the SMILES notation for 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole?

The canonical SMILES for 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole is c1ccc(-c2cc3c4c(c2)Oc2c(cccc2-c2ccc(-n5c6ccccc6c6ccccc65)cc2)B4c2ccccc2O3)cc1.

What is the InChIKey of 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole?

The InChIKey is GYJQWLYNCGESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BNO2/c1-2-11-27(12-3-1)29-25-39-41-40(26-29)46-42-31(15-10-17-35(42)43(41)34-16-6-9-20-38(34)45-39)28-21-23-30(24-22-28)44-36-18-7-4-13-32(36)33-14-5-8-19-37(33)44/h1-26H.

What are the key properties of 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole?

9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole has a molecular weight of 587.49 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)phenyl]carbazole is sourced from PubChem (CID 123573713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).