dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate

C95H63BN8O4 — CID 155785671

About dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate

dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 155785671) has the molecular formula C95H63BN8O4 and a molecular weight of 1391.41 g/mol. Its IUPAC name is dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 155785671
• Molecular Formula: C95H63BN8O4
• Molecular Weight: 1391.41 g/mol
• Exact Mass: 1390.51
• IUPAC Name: dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-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(-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)n1
• InChI: InChI=1S/C95H63BN8O4/c105-94(107-60-62-26-8-1-9-27-62)70-49-52-82-75(55-70)76-56-71(95(106)108-61-63-28-10-2-11-29-63)50-53-83(76)104(82)84-51-48-69(93-100-91(66-32-14-4-15-33-66)99-92(101-93)67-34-16-5-17-35-67)54-77(84)81-59-80(65-30-12-3-13-31-65)97-90(98-81)68-46-44-64(45-47-68)72-57-87-89-88(58-72)103(74-38-20-7-21-39-74)86-43-25-23-41-79(86)96(89)78-40-22-24-42-85(78)102(87)73-36-18-6-19-37-73/h1-59H,60-61H2
• InChIKey: VJENZFICCFTKOS-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-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate (CID 155785671) is dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate.

What is the SMILES notation for dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate?

The canonical SMILES for dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-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(-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)n1.

What is the InChIKey of dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate?

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

What are the key properties of dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate?

dibenzyl 9-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-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-[2-[2-[4-(8,14-diphenyl-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-11-yl)phenyl]-6-phenylpyrimidin-4-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 155785671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).