dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate

C85H55N7O8 — CID 170664737

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

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate (PubChem CID 170664737) has the molecular formula C85H55N7O8 and a molecular weight of 1302.42 g/mol. Its IUPAC name is dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 170664737
• Molecular Formula: C85H55N7O8
• Molecular Weight: 1302.42 g/mol
• Exact Mass: 1301.41
• IUPAC Name: dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate
• SMILES: N#Cc1ccc(-c2cccc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)c2-c2nc(-c3ccccc3)nc(-c3c(C#N)cccc3-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)n2)cc1
• InChI: InChI=1S/C85H55N7O8/c86-48-54-32-34-59(35-33-54)66-29-17-31-76(92-73-42-38-63(84(95)99-52-57-22-10-3-11-23-57)46-69(73)70-47-64(39-43-74(70)92)85(96)100-53-58-24-12-4-13-25-58)78(66)81-89-79(60-26-14-5-15-27-60)88-80(90-81)77-65(49-87)28-16-30-75(77)91-71-40-36-61(82(93)97-50-55-18-6-1-7-19-55)44-67(71)68-45-62(37-41-72(68)91)83(94)98-51-56-20-8-2-9-21-56/h1-47H,50-53H2
• InChIKey: SOIHNDAPWASJHN-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 201.31 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.42
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate (CID 170664737) is dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate.

What is the SMILES notation for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate?

The canonical SMILES for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate is N#Cc1ccc(-c2cccc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)c2-c2nc(-c3ccccc3)nc(-c3c(C#N)cccc3-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)n2)cc1.

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

The InChIKey is SOIHNDAPWASJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H55N7O8/c86-48-54-32-34-59(35-33-54)66-29-17-31-76(92-73-42-38-63(84(95)99-52-57-22-10-3-11-23-57)46-69(73)70-47-64(39-43-74(70)92)85(96)100-53-58-24-12-4-13-25-58)78(66)81-89-79(60-26-14-5-15-27-60)88-80(90-81)77-65(49-87)28-16-30-75(77)91-71-40-36-61(82(93)97-50-55-18-6-1-7-19-55)44-67(71)68-45-62(37-41-72(68)91)83(94)98-51-56-20-8-2-9-21-56/h1-47H,50-53H2.

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

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1302.42 g/mol, XLogP of 17.91, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-6-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-cyanophenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 170664737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).