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

C98H62N8O8 — CID 169035806

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

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 169035806) has the molecular formula C98H62N8O8 and a molecular weight of 1479.62 g/mol. Its IUPAC name is dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 169035806
• Molecular Formula: C98H62N8O8
• Molecular Weight: 1479.62 g/mol
• Exact Mass: 1478.47
• IUPAC Name: dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)c(-c3nc(-c4cccc(-c5ccccc5C#N)c4)nc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)n3)c2)c1
• InChI: InChI=1S/C98H62N8O8/c1-101-78-33-18-30-68(49-78)70-36-42-91(106-88-45-39-75(97(109)113-60-64-23-10-4-11-24-64)54-82(88)83-55-76(40-46-89(83)106)98(110)114-61-65-25-12-5-13-26-65)85(51-70)94-103-92(72-32-17-31-71(48-72)79-34-15-14-28-77(79)57-100)102-93(104-94)84-50-69(67-29-16-27-66(47-67)56-99)35-41-90(84)105-86-43-37-73(95(107)111-58-62-19-6-2-7-20-62)52-80(86)81-53-74(38-44-87(81)105)96(108)112-59-63-21-8-3-9-22-63/h2-55H,58-61H2
• InChIKey: YPFITLAGSBZWIG-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 205.67 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.62
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate (CID 169035806) is dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

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

The canonical SMILES for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate is [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)c(-c3nc(-c4cccc(-c5ccccc5C#N)c4)nc(-c4cc(-c5cccc(C#N)c5)ccc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)n3)c2)c1.

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

The InChIKey is YPFITLAGSBZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H62N8O8/c1-101-78-33-18-30-68(49-78)70-36-42-91(106-88-45-39-75(97(109)113-60-64-23-10-4-11-24-64)54-82(88)83-55-76(40-46-89(83)106)98(110)114-61-65-25-12-5-13-26-65)85(51-70)94-103-92(72-32-17-31-71(48-72)79-34-15-14-28-77(79)57-100)102-93(104-94)84-50-69(67-29-16-27-66(47-67)56-99)35-41-90(84)105-86-43-37-73(95(107)111-58-62-19-6-2-7-20-62)52-80(86)81-53-74(38-44-87(81)105)96(108)112-59-63-21-8-3-9-22-63/h2-55H,58-61H2.

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

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1479.62 g/mol, XLogP of 21.79, 20 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]-5-(3-cyanophenyl)phenyl]-6-[3-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 169035806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).