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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate

C85H57BN6O4 — CID 155785905

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-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 155785905) has the molecular formula C85H57BN6O4 and a molecular weight of 1237.24 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-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 155785905
• Molecular Formula: C85H57BN6O4
• Molecular Weight: 1237.24 g/mol
• Exact Mass: 1236.45
• 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-(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-c1ccc(-c2ccc3c4c2N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C85H57BN6O4/c93-84(95-54-56-23-7-1-8-24-56)63-44-48-74-69(52-63)70-53-64(85(94)96-55-57-25-9-2-10-26-57)45-49-75(70)92(74)73-47-43-62(83-88-81(60-27-11-3-12-28-60)87-82(89-83)61-29-13-4-14-30-61)51-68(73)59-41-39-58(40-42-59)67-46-50-78-79-80(67)91(66-33-17-6-18-34-66)77-38-22-20-36-72(77)86(79)71-35-19-21-37-76(71)90(78)65-31-15-5-16-32-65/h1-53H,54-55H2
• InChIKey: QBYFVMXZCQYBDL-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 102.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.24
LogP ≤ 5	18.10
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 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-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate (CID 155785905) 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-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-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-(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-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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate?

The InChIKey is QBYFVMXZCQYBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H57BN6O4/c93-84(95-54-56-23-7-1-8-24-56)63-44-48-74-69(52-63)70-53-64(85(94)96-55-57-25-9-2-10-26-57)45-49-75(70)92(74)73-47-43-62(83-88-81(60-27-11-3-12-28-60)87-82(89-83)61-29-13-4-14-30-61)51-68(73)59-41-39-58(40-42-59)67-46-50-78-79-80(67)91(66-33-17-6-18-34-66)77-38-22-20-36-72(77)86(79)71-35-19-21-37-76(71)90(78)65-31-15-5-16-32-65/h1-53H,54-55H2.

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-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1237.24 g/mol, XLogP of 18.10, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 155785905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).