3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole

C₆₂H₅₇N₃ — CID 176642568

About 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole

3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole (PubChem CID 176642568) has the molecular formula C₆₂H₅₇N₃ and a molecular weight of 844.16 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
• PubChem CID: 176642568
• Molecular Formula: C₆₂H₅₇N₃
• Molecular Weight: 844.16 g/mol
• Exact Mass: 843.46
• IUPAC Name: 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)nc3c(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cccc32)cc1
• InChI: InChI=1S/C62H57N3/c1-59(2,3)40-29-32-45(33-30-40)65-55-28-18-25-46(57(55)64-58(65)51-38-44(61(7,8)9)37-50-49-36-42(60(4,5)6)31-34-54(49)63-56(50)51)39-19-17-22-43(35-39)62(41-20-11-10-12-21-41)52-26-15-13-23-47(52)48-24-14-16-27-53(48)62/h10-38,63H,1-9H3
• InChIKey: DXTOLGCLVKEOPM-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 33.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.16
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?

The IUPAC name of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole (CID 176642568) is 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole.

What is the SMILES notation for 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?

The canonical SMILES for 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)nc3c(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cccc32)cc1.

What is the InChIKey of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?

The InChIKey is DXTOLGCLVKEOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57N3/c1-59(2,3)40-29-32-45(33-30-40)65-55-28-18-25-46(57(55)64-58(65)51-38-44(61(7,8)9)37-50-49-36-42(60(4,5)6)31-34-54(49)63-56(50)51)39-19-17-22-43(35-39)62(41-20-11-10-12-21-41)52-26-15-13-23-47(52)48-24-14-16-27-53(48)62/h10-38,63H,1-9H3.

What are the key properties of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?

3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole has a molecular weight of 844.16 g/mol, XLogP of 16.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole is sourced from PubChem (CID 176642568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176642568 — identifiers, structure, computed properties (public domain)

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