dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate

C86H56BF3N6O4 — CID 168800436

About dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate

dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate (PubChem CID 168800436) has the molecular formula C86H56BF3N6O4 and a molecular weight of 1305.24 g/mol. Its IUPAC name is dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate
• PubChem CID: 168800436
• Molecular Formula: C86H56BF3N6O4
• Molecular Weight: 1305.24 g/mol
• Exact Mass: 1304.44
• IUPAC Name: dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate
• SMILES: O=C(OCc1ccccc1)c1ccc2c(c1)B1c3cc(C(=O)OCc4ccccc4)ccc3N(c3ccccc3)c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccc(C(F)(F)F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccccc1
• InChI: InChI=1S/C86H56BF3N6O4/c88-86(89,90)65-40-45-75(70(52-65)83-92-81(58-28-14-4-15-29-58)91-82(93-83)59-30-16-5-17-31-59)96-73-41-36-60(57-26-12-3-13-27-57)46-68(73)69-47-61(37-42-74(69)96)64-50-78-80-79(51-64)95(67-34-20-7-21-35-67)77-44-39-63(85(98)100-54-56-24-10-2-11-25-56)49-72(77)87(80)71-48-62(84(97)99-53-55-22-8-1-9-23-55)38-43-76(71)94(78)66-32-18-6-19-33-66/h1-52H,53-54H2
• InChIKey: SJKVQBUFZMDCAB-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 102.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1305.24
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate?

The IUPAC name of dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate (CID 168800436) is dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate.

What is the SMILES notation for dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate?

The canonical SMILES for dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)B1c3cc(C(=O)OCc4ccccc4)ccc3N(c3ccccc3)c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccc(C(F)(F)F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccccc1.

What is the InChIKey of dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate?

The InChIKey is SJKVQBUFZMDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56BF3N6O4/c88-86(89,90)65-40-45-75(70(52-65)83-92-81(58-28-14-4-15-29-58)91-82(93-83)59-30-16-5-17-31-59)96-73-41-36-60(57-26-12-3-13-27-57)46-68(73)69-47-61(37-42-74(69)96)64-50-78-80-79(51-64)95(67-34-20-7-21-35-67)77-44-39-63(85(98)100-54-56-24-10-2-11-25-56)49-72(77)87(80)71-48-62(84(97)99-53-55-22-8-1-9-23-55)38-43-76(71)94(78)66-32-18-6-19-33-66/h1-52H,53-54H2.

What are the key properties of dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate?

dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate has a molecular weight of 1305.24 g/mol, XLogP of 19.12, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl]-6-phenylcarbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-4,18-dicarboxylate is sourced from PubChem (CID 168800436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).