2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C54H60N4O — CID 155652395

About 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155652395) has the molecular formula C54H60N4O and a molecular weight of 781.10 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155652395
• Molecular Formula: C54H60N4O
• Molecular Weight: 781.10 g/mol
• Exact Mass: 780.48
• IUPAC Name: 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)C1=CN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CN1c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C54H60N4O/c1-51(2,3)38-24-25-55-50(31-38)58-47-21-17-16-20-45(47)46-23-22-43(33-48(46)58)59-44-27-37(36-18-14-13-15-19-36)26-42(32-44)57-35-56(34-49(57)54(10,11)12)41-29-39(52(4,5)6)28-40(30-41)53(7,8)9/h13-34H,35H2,1-12H3
• InChIKey: LBYNFPWXMNSXEF-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.10
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155652395) is 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)C1=CN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CN1c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2ccccc2)c1.

What is the InChIKey of 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is LBYNFPWXMNSXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N4O/c1-51(2,3)38-24-25-55-50(31-38)58-47-21-17-16-20-45(47)46-23-22-43(33-48(46)58)59-44-27-37(36-18-14-13-15-19-36)26-42(32-44)57-35-56(34-49(57)54(10,11)12)41-29-39(52(4,5)6)28-40(30-41)53(7,8)9/h13-34H,35H2,1-12H3.

What are the key properties of 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 781.10 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155652395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).