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-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate

C96H64BN7O4 — CID 155785648

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-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 155785648) has the molecular formula C96H64BN7O4 and a molecular weight of 1390.42 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-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 155785648
• Molecular Formula: C96H64BN7O4
• Molecular Weight: 1390.42 g/mol
• Exact Mass: 1389.51
• 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-(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-c1cc(-c2ccccc2)nc(-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)cc2)n1
• InChI: InChI=1S/C96H64BN7O4/c105-95(107-61-63-26-8-1-9-27-63)71-49-52-85-76(55-71)77-56-72(96(106)108-62-64-28-10-2-11-29-64)50-53-86(77)104(85)87-51-48-70(83-59-81(66-30-12-3-13-31-66)98-93(100-83)68-34-16-5-17-35-68)54-78(87)84-60-82(67-32-14-4-15-33-67)99-94(101-84)69-46-44-65(45-47-69)73-57-90-92-91(58-73)103(75-38-20-7-21-39-75)89-43-25-23-41-80(89)97(92)79-40-22-24-42-88(79)102(90)74-36-18-6-19-37-74/h1-60H,61-62H2
• InChIKey: XFTZBNIFHOEWBW-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 115.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.42
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate (CID 155785648) 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-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-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-(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-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-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate?

The InChIKey is XFTZBNIFHOEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64BN7O4/c105-95(107-61-63-26-8-1-9-27-63)71-49-52-85-76(55-71)77-56-72(96(106)108-62-64-28-10-2-11-29-64)50-53-86(77)104(85)87-51-48-70(83-59-81(66-30-12-3-13-31-66)98-93(100-83)68-34-16-5-17-35-68)54-78(87)84-60-82(67-32-14-4-15-33-67)99-94(101-84)69-46-44-65(45-47-69)73-57-90-92-91(58-73)103(75-38-20-7-21-39-75)89-43-25-23-41-80(89)97(92)79-40-22-24-42-88(79)102(90)74-36-18-6-19-37-74/h1-60H,61-62H2.

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-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1390.42 g/mol, XLogP of 20.83, 16 rotatable bonds, 0 hydrogen bond donors, and 11 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-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 155785648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).