dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate

C95H63BN8O4 — CID 155785544

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

dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate (PubChem CID 155785544) has the molecular formula C95H63BN8O4 and a molecular weight of 1391.41 g/mol. Its IUPAC name is dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 155785544
• Molecular Formula: C95H63BN8O4
• Molecular Weight: 1391.41 g/mol
• Exact Mass: 1390.51
• IUPAC Name: dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate
• SMILES: O=C(OCc1ccccc1)c1ccc2c(c1)c1cc(C(=O)OCc3ccccc3)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2cccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)c2)n1
• InChI: InChI=1S/C95H63BN8O4/c105-94(107-60-62-25-7-1-8-26-62)71-48-53-82-75(57-71)76-58-72(95(106)108-61-63-27-9-2-10-28-63)49-54-83(76)104(82)84-52-47-70(93-100-90(66-31-13-4-14-32-66)99-91(101-93)67-33-15-5-16-34-67)56-77(84)81-59-80(65-29-11-3-12-30-65)97-92(98-81)69-36-23-35-68(55-69)64-45-50-74(51-46-64)103-86-42-22-20-40-79(86)96-78-39-19-21-41-85(78)102(73-37-17-6-18-38-73)87-43-24-44-88(103)89(87)96/h1-59H,60-61H2
• InChIKey: VQICXEWCTKLYHU-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 128.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.41
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate (CID 155785544) is dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate.

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

The canonical SMILES for dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)c1cc(C(=O)OCc3ccccc3)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2cccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)c2)n1.

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

The InChIKey is VQICXEWCTKLYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H63BN8O4/c105-94(107-60-62-25-7-1-8-26-62)71-48-53-82-75(57-71)76-58-72(95(106)108-61-63-27-9-2-10-28-63)49-54-83(76)104(82)84-52-47-70(93-100-90(66-31-13-4-14-32-66)99-91(101-93)67-33-15-5-16-34-67)56-77(84)81-59-80(65-29-11-3-12-30-65)97-92(98-81)69-36-23-35-68(55-69)64-45-50-74(51-46-64)103-86-42-22-20-40-79(86)96-78-39-19-21-41-85(78)102(73-37-17-6-18-38-73)87-43-24-44-88(103)89(87)96/h1-59H,60-61H2.

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

dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1391.41 g/mol, XLogP of 20.22, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[6-phenyl-2-[3-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 155785544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).