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

C98H62N8O8 — CID 169035854

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

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 169035854) 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]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 169035854
• 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]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• SMILES: [C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3ccc(-c4cccc(C#N)c4)cc3-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)nc(-c3ccc(-c4cccc(C#N)c4)cc3-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)n2)cc1
• InChI: InChI=1S/C98H62N8O8/c1-101-85-31-15-14-30-78(85)68-32-34-69(35-33-68)92-102-93(79-42-36-72(70-28-16-26-66(48-70)56-99)54-90(79)105-86-44-38-74(95(107)111-58-62-18-6-2-7-19-62)50-81(86)82-51-75(39-45-87(82)105)96(108)112-59-63-20-8-3-9-21-63)104-94(103-92)80-43-37-73(71-29-17-27-67(49-71)57-100)55-91(80)106-88-46-40-76(97(109)113-60-64-22-10-4-11-23-64)52-83(88)84-53-77(41-47-89(84)106)98(110)114-61-65-24-12-5-13-25-65/h2-55H,58-61H2
• InChIKey: YCVIDNVFSHJYQF-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]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate (CID 169035854) is dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

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

The canonical SMILES for dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate is [C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3ccc(-c4cccc(C#N)c4)cc3-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)nc(-c3ccc(-c4cccc(C#N)c4)cc3-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]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

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

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

dibenzyl 9-[2-[4-[2-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)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]-4-(3-cyanophenyl)phenyl]-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3-cyanophenyl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 169035854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).