dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate

C86H58BN5O4 — CID 155785457

About dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate

dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 155785457) has the molecular formula C86H58BN5O4 and a molecular weight of 1236.25 g/mol. Its IUPAC name is dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 155785457
• Molecular Formula: C86H58BN5O4
• Molecular Weight: 1236.25 g/mol
• Exact Mass: 1235.46
• IUPAC Name: dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate
• SMILES: O=C(OCc1ccccc1)c1ccc2c(c1)c1cc(C(=O)OCc3ccccc3)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2ccc3c4c2N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C86H58BN5O4/c93-85(95-55-57-23-7-1-8-24-57)64-44-48-77-70(52-64)71-53-65(86(94)96-56-58-25-9-2-10-26-58)45-49-78(71)92(77)76-47-43-63(75-54-74(61-27-11-3-12-28-61)88-84(89-75)62-29-13-4-14-30-62)51-69(76)60-41-39-59(40-42-60)68-46-50-81-82-83(68)91(67-33-17-6-18-34-67)80-38-22-20-36-73(80)87(82)72-35-19-21-37-79(72)90(81)66-31-15-5-16-32-66/h1-54H,55-56H2
• InChIKey: JOBBJGRBHFXHNO-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 89.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.25
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate (CID 155785457) is dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate.

What is the SMILES notation for dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate?

The canonical SMILES for dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)c1cc(C(=O)OCc3ccccc3)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-c2ccc3c4c2N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate?

The InChIKey is JOBBJGRBHFXHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58BN5O4/c93-85(95-55-57-23-7-1-8-24-57)64-44-48-77-70(52-64)71-53-65(86(94)96-56-58-25-9-2-10-26-58)45-49-78(71)92(77)76-47-43-63(75-54-74(61-27-11-3-12-28-61)88-84(89-75)62-29-13-4-14-30-62)51-69(76)60-41-39-59(40-42-60)68-46-50-81-82-83(68)91(67-33-17-6-18-34-67)80-38-22-20-36-73(80)87(82)72-35-19-21-37-79(72)90(81)66-31-15-5-16-32-66/h1-54H,55-56H2.

What are the key properties of dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate?

dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1236.25 g/mol, XLogP of 18.71, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 9-[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-10-yl)phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 155785457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).