2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine

C46H28BN3O2 — CID 159756891

About 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 159756891) has the molecular formula C46H28BN3O2 and a molecular weight of 665.56 g/mol. Its IUPAC name is 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 159756891
• Molecular Formula: C46H28BN3O2
• Molecular Weight: 665.56 g/mol
• Exact Mass: 665.23
• IUPAC Name: 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Cc3c(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)cccc3-4)n2)cc1
• InChI: InChI=1S/C46H28BN3O2/c1-3-13-28(14-4-1)44-48-45(29-15-5-2-6-16-29)50-46(49-44)34-20-12-19-33-32-18-11-17-31(35(32)27-36(33)34)30-25-41-43-42(26-30)52-40-24-10-8-22-38(40)47(43)37-21-7-9-23-39(37)51-41/h1-26H,27H2
• InChIKey: DTBZQNPWUPZABF-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.56
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 159756891) is 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Cc3c(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)cccc3-4)n2)cc1.

What is the InChIKey of 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is DTBZQNPWUPZABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28BN3O2/c1-3-13-28(14-4-1)44-48-45(29-15-5-2-6-16-29)50-46(49-44)34-20-12-19-33-32-18-11-17-31(35(32)27-36(33)34)30-25-41-43-42(26-30)52-40-24-10-8-22-38(40)47(43)37-21-7-9-23-39(37)51-41/h1-26H,27H2.

What are the key properties of 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 665.56 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(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)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 159756891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).