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

C94H62BN9O4 — CID 155785488

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

dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate (PubChem CID 155785488) has the molecular formula C94H62BN9O4 and a molecular weight of 1392.40 g/mol. Its IUPAC name is dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 155785488
• Molecular Formula: C94H62BN9O4
• Molecular Weight: 1392.40 g/mol
• Exact Mass: 1391.50
• IUPAC Name: dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-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-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cc2)n1
• InChI: InChI=1S/C94H62BN9O4/c105-93(107-59-61-24-7-1-8-25-61)70-49-54-79-74(57-70)75-58-71(94(106)108-60-62-26-9-2-10-27-62)50-55-80(75)104(79)81-53-48-69(91-98-87(65-28-11-3-12-29-65)96-88(99-91)66-30-13-4-14-31-66)56-76(81)92-100-89(67-32-15-5-16-33-67)97-90(101-92)68-44-42-63(43-45-68)64-46-51-73(52-47-64)103-83-39-22-20-37-78(83)95-77-36-19-21-38-82(77)102(72-34-17-6-18-35-72)84-40-23-41-85(103)86(84)95/h1-58H,59-60H2
• InChIKey: KVRHGAUFPOBJPZ-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 141.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.40
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate (CID 155785488) is dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-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-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate?

The canonical SMILES for dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-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-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cc2)n1.

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

The InChIKey is KVRHGAUFPOBJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H62BN9O4/c105-93(107-59-61-24-7-1-8-25-61)70-49-54-79-74(57-70)75-58-71(94(106)108-60-62-26-9-2-10-27-62)50-55-80(75)104(79)81-53-48-69(91-98-87(65-28-11-3-12-29-65)96-88(99-91)66-30-13-4-14-31-66)56-76(81)92-100-89(67-32-15-5-16-33-67)97-90(101-92)68-44-42-63(43-45-68)64-46-51-73(52-47-64)103-83-39-22-20-37-78(83)95-77-36-19-21-38-82(77)102(72-34-17-6-18-35-72)84-40-23-41-85(103)86(84)95/h1-58H,59-60H2.

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

dibenzyl 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1392.40 g/mol, XLogP of 19.62, 16 rotatable bonds, 0 hydrogen bond donors, and 13 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-[4-phenyl-6-[4-[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]-1,3,5-triazin-2-yl]phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 155785488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).