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

C98H62N8O8 — CID 169035767

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

dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate (PubChem CID 169035767) has the molecular formula C98H62N8O8 and a molecular weight of 1479.62 g/mol. Its IUPAC name is dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 169035767
• Molecular Formula: C98H62N8O8
• Molecular Weight: 1479.62 g/mol
• Exact Mass: 1478.47
• IUPAC Name: dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)ccc2-c2nc(-c3ccc(-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)cc3-c3cccc(C#N)c3)nc(-c3ccccc3-c3ccccc3C#N)n2)c1
• InChI: InChI=1S/C98H62N8O8/c1-101-74-32-19-31-68(49-74)83-55-76(106-90-46-38-71(97(109)113-60-64-24-10-4-11-25-64)52-86(90)87-53-72(39-47-91(87)106)98(110)114-61-65-26-12-5-13-27-65)41-43-81(83)94-103-92(79-35-17-16-34-78(79)77-33-15-14-29-73(77)57-100)102-93(104-94)80-42-40-75(54-82(80)67-30-18-28-66(48-67)56-99)105-88-44-36-69(95(107)111-58-62-20-6-2-7-21-62)50-84(88)85-51-70(37-45-89(85)105)96(108)112-59-63-22-8-3-9-23-63/h2-55H,58-61H2
• InChIKey: DTOGEHMPGSCBRV-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-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

The IUPAC name of dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate (CID 169035767) is dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-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-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate?

The canonical SMILES for dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate is [C-]#[N+]c1cccc(-c2cc(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)ccc2-c2nc(-c3ccc(-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)cc3-c3cccc(C#N)c3)nc(-c3ccccc3-c3ccccc3C#N)n2)c1.

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

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

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

dibenzyl 9-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(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-[4-[4-[4-[3,6-bis(phenylmethoxycarbonyl)carbazol-9-yl]-2-(3-cyanophenyl)phenyl]-6-[2-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-isocyanophenyl)phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 169035767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).