3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole

C82H84N4O2 — CID 176642003

About 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole

3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 176642003) has the molecular formula C82H84N4O2 and a molecular weight of 1162.63 g/mol. Its IUPAC name is 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176642003
• Molecular Formula: C82H84N4O2
• Molecular Weight: 1162.63 g/mol
• Exact Mass: 1161.69
• IUPAC Name: 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cc(Oc4ccc5c6c7oc8ccccc8c7ccc6n(-c6cc(C(C)(CC)CC)ccn6)c5c4)cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C82H84N4O2/c1-16-82(15,17-2)55-41-42-83-73(48-55)86-70-40-39-64-63-29-21-24-36-72(63)88-77(64)75(70)65-38-37-59(50-71(65)86)87-60-46-54(74-66(80(9,10)11)32-26-33-67(74)81(12,13)14)45-58(49-60)84-51-85(69-35-23-22-34-68(69)84)76-61(52-27-19-18-20-28-52)30-25-31-62(76)53-43-56(78(3,4)5)47-57(44-53)79(6,7)8/h18-50H,16-17,51H2,1-15H3/i18D,19D,20D,27D,28D
• InChIKey: UQBPFLODUTVOSA-CIMJUBLTSA-N
• XLogP: 23.39
• TPSA: 46.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.63
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole (CID 176642003) is 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cc(Oc4ccc5c6c7oc8ccccc8c7ccc6n(-c6cc(C(C)(CC)CC)ccn6)c5c4)cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is UQBPFLODUTVOSA-CIMJUBLTSA-N. The full InChI is InChI=1S/C82H84N4O2/c1-16-82(15,17-2)55-41-42-83-73(48-55)86-70-40-39-64-63-29-21-24-36-72(63)88-77(64)75(70)65-38-37-59(50-71(65)86)87-60-46-54(74-66(80(9,10)11)32-26-33-67(74)81(12,13)14)45-58(49-60)84-51-85(69-35-23-22-34-68(69)84)76-61(52-27-19-18-20-28-52)30-25-31-62(76)53-43-56(78(3,4)5)47-57(44-53)79(6,7)8/h18-50H,16-17,51H2,1-15H3/i18D,19D,20D,27D,28D.

What are the key properties of 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?

3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1162.63 g/mol, XLogP of 23.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,6-ditert-butylphenyl)-5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176642003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).