2-(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-10-yl)-9-phenylcarbazole

C36H22BNO2 — CID 123843172

About 2-(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-10-yl)-9-phenylcarbazole

2-(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-10-yl)-9-phenylcarbazole (PubChem CID 123843172) has the molecular formula C36H22BNO2 and a molecular weight of 511.39 g/mol. Its IUPAC name is 2-(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-10-yl)-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-(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-10-yl)-9-phenylcarbazole
• PubChem CID: 123843172
• Molecular Formula: C36H22BNO2
• Molecular Weight: 511.39 g/mol
• Exact Mass: 511.17
• IUPAC Name: 2-(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-10-yl)-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6c4Oc4ccccc4B6c4ccccc4O5)cc32)cc1
• InChI: InChI=1S/C36H22BNO2/c1-2-10-24(11-3-1)38-30-15-7-4-12-26(30)27-19-18-23(22-31(27)38)25-20-21-34-35-36(25)40-33-17-9-6-14-29(33)37(35)28-13-5-8-16-32(28)39-34/h1-22H
• InChIKey: NPUBNENMHYNYGC-UHFFFAOYSA-N
• XLogP: 7.18
• 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	7.18
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 2-(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-10-yl)-9-phenylcarbazole?

The IUPAC name of 2-(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-10-yl)-9-phenylcarbazole (CID 123843172) is 2-(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-10-yl)-9-phenylcarbazole.

What is the SMILES notation for 2-(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-10-yl)-9-phenylcarbazole?

The canonical SMILES for 2-(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-10-yl)-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6c4Oc4ccccc4B6c4ccccc4O5)cc32)cc1.

What is the InChIKey of 2-(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-10-yl)-9-phenylcarbazole?

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

What are the key properties of 2-(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-10-yl)-9-phenylcarbazole?

2-(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-10-yl)-9-phenylcarbazole has a molecular weight of 511.39 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-10-yl)-9-phenylcarbazole is sourced from PubChem (CID 123843172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).