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

C58H36BN3O2 — CID 158315873

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

2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 158315873) has the molecular formula C58H36BN3O2 and a molecular weight of 817.76 g/mol. Its IUPAC name is 2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 158315873
• Molecular Formula: C58H36BN3O2
• Molecular Weight: 817.76 g/mol
• Exact Mass: 817.29
• IUPAC Name: 2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Cc4c(-c6cccc(-c7cc8c9c(c7)Oc7ccccc7B9c7ccccc7O8)c6)cccc4-5)cc3)n2)cc1
• InChI: InChI=1S/C58H36BN3O2/c1-3-14-37(15-4-1)56-60-57(38-16-5-2-6-17-38)62-58(61-56)39-30-28-36(29-31-39)43-20-12-22-45-46-23-13-21-44(48(46)35-47(43)45)41-19-11-18-40(32-41)42-33-53-55-54(34-42)64-52-27-10-8-25-50(52)59(55)49-24-7-9-26-51(49)63-53/h1-34H,35H2
• InChIKey: PMQOXBQNEJSVGP-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.76
LogP ≤ 5	12.17
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-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 158315873) is 2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Cc4c(-c6cccc(-c7cc8c9c(c7)Oc7ccccc7B9c7ccccc7O8)c6)cccc4-5)cc3)n2)cc1.

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

The InChIKey is PMQOXBQNEJSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36BN3O2/c1-3-14-37(15-4-1)56-60-57(38-16-5-2-6-17-38)62-58(61-56)39-30-28-36(29-31-39)43-20-12-22-45-46-23-13-21-44(48(46)35-47(43)45)41-19-11-18-40(32-41)42-33-53-55-54(34-42)64-52-27-10-8-25-50(52)59(55)49-24-7-9-26-51(49)63-53/h1-34H,35H2.

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

2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 817.76 g/mol, XLogP of 12.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[3-(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)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 158315873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).