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

C83H77N5O4 — CID 155636620

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

dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate (PubChem CID 155636620) has the molecular formula C83H77N5O4 and a molecular weight of 1208.56 g/mol. Its IUPAC name is dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate
• PubChem CID: 155636620
• Molecular Formula: C83H77N5O4
• Molecular Weight: 1208.56 g/mol
• Exact Mass: 1207.60
• IUPAC Name: dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C83H77N5O4/c1-80(2,3)59-41-57(42-60(48-59)81(4,5)6)76-84-75(85-77(86-76)58-43-61(82(7,8)9)49-62(44-58)83(10,11)12)54-35-38-72(87-69-32-22-19-29-63(69)64-30-20-23-33-70(64)87)66(45-54)65-31-21-24-34-71(65)88-73-39-36-55(78(89)91-50-52-25-15-13-16-26-52)46-67(73)68-47-56(37-40-74(68)88)79(90)92-51-53-27-17-14-18-28-53/h13-49H,50-51H2,1-12H3
• InChIKey: ZCFYOKLQEBSLMV-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 101.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1208.56
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate (CID 155636620) is dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate.

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

The canonical SMILES for dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)c3)n2)cc(C(C)(C)C)c1.

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

The InChIKey is ZCFYOKLQEBSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H77N5O4/c1-80(2,3)59-41-57(42-60(48-59)81(4,5)6)76-84-75(85-77(86-76)58-43-61(82(7,8)9)49-62(44-58)83(10,11)12)54-35-38-72(87-69-32-22-19-29-63(69)64-30-20-23-33-70(64)87)66(45-54)65-31-21-24-34-71(65)88-73-39-36-55(78(89)91-50-52-25-15-13-16-26-52)46-67(73)68-47-56(37-40-74(68)88)79(90)92-51-53-27-17-14-18-28-53/h13-49H,50-51H2,1-12H3.

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

dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 1208.56 g/mol, XLogP of 20.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 155636620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).