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

C85H55F3N6O8 — CID 170664711

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

dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 170664711) has the molecular formula C85H55F3N6O8 and a molecular weight of 1345.40 g/mol. Its IUPAC name is dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 170664711
• Molecular Formula: C85H55F3N6O8
• Molecular Weight: 1345.40 g/mol
• Exact Mass: 1344.40
• IUPAC Name: dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• SMILES: [C-]#[N+]c1ccc(-c2cc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)cc3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C85H55F3N6O8/c1-89-63-33-27-57(28-34-63)68-47-64(93-74-39-29-59(81(95)99-49-53-17-7-2-8-18-53)43-69(74)70-44-60(30-40-75(70)93)82(96)100-50-54-19-9-3-10-20-54)35-37-66(68)79-90-78(58-25-15-6-16-26-58)91-80(92-79)67-38-36-65(48-73(67)85(86,87)88)94-76-41-31-61(83(97)101-51-55-21-11-4-12-22-55)45-71(76)72-46-62(32-42-77(72)94)84(98)102-52-56-23-13-5-14-24-56/h2-48H,49-52H2
• InChIKey: MPTAXORONPLPDP-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 158.09 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.40
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate (CID 170664711) is dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

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

The canonical SMILES for dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate is [C-]#[N+]c1ccc(-c2cc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)cc3C(F)(F)F)n2)cc1.

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

The InChIKey is MPTAXORONPLPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H55F3N6O8/c1-89-63-33-27-57(28-34-63)68-47-64(93-74-39-29-59(81(95)99-49-53-17-7-2-8-18-53)43-69(74)70-44-60(30-40-75(70)93)82(96)100-50-54-19-9-3-10-20-54)35-37-66(68)79-90-78(58-25-15-6-16-26-58)91-80(92-79)67-38-36-65(48-73(67)85(86,87)88)94-76-41-31-61(83(97)101-51-55-21-11-4-12-22-55)45-71(76)72-46-62(32-42-77(72)94)84(98)102-52-56-23-13-5-14-24-56/h2-48H,49-52H2.

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

dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1345.40 g/mol, XLogP of 19.73, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(4-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 170664711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).