2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole

C70H54N4O2 — CID 170671587

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole (PubChem CID 170671587) has the molecular formula C70H54N4O2 and a molecular weight of 998.32 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole
• PubChem CID: 170671587
• Molecular Formula: C70H54N4O2
• Molecular Weight: 998.32 g/mol
• Exact Mass: 997.52
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccccc3)c2Oc2ccnc(-n3c4ccccc4c4ccc(Oc5cc(N6CN(c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccccc76)cc(C(C)(C)C)c5)cc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C70H54N4O2/c1-70(2,3)52-42-53(72-47-73(65-37-19-18-36-64(65)72)68-57(48-22-8-4-9-23-48)31-20-32-58(68)49-24-10-5-11-25-49)44-56(43-52)75-54-38-39-62-61-30-16-17-35-63(61)74(66(62)45-54)67-46-55(40-41-71-67)76-69-59(50-26-12-6-13-27-50)33-21-34-60(69)51-28-14-7-15-29-51/h4-46H,47H2,1-3H3/i4D,5D,6D,8D,9D,10D,11D,12D,13D,22D,23D,24D,25D,26D,27D
• InChIKey: UQXXVBLNJZBLDI-NMGWIZPQSA-N
• XLogP: 18.98
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.32
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole (CID 170671587) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccccc3)c2Oc2ccnc(-n3c4ccccc4c4ccc(Oc5cc(N6CN(c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccccc76)cc(C(C)(C)C)c5)cc43)c2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole?

The InChIKey is UQXXVBLNJZBLDI-NMGWIZPQSA-N. The full InChI is InChI=1S/C70H54N4O2/c1-70(2,3)52-42-53(72-47-73(65-37-19-18-36-64(65)72)68-57(48-22-8-4-9-23-48)31-20-32-58(68)49-24-10-5-11-25-49)44-56(43-52)75-54-38-39-62-61-30-16-17-35-63(61)74(66(62)45-54)67-46-55(40-41-71-67)76-69-59(50-26-12-6-13-27-50)33-21-34-60(69)51-28-14-7-15-29-51/h4-46H,47H2,1-3H3/i4D,5D,6D,8D,9D,10D,11D,12D,13D,22D,23D,24D,25D,26D,27D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole has a molecular weight of 998.32 g/mol, XLogP of 18.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole is sourced from PubChem (CID 170671587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).