9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole

C49H52N4O — CID 155652537

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole (PubChem CID 155652537) has the molecular formula C49H52N4O and a molecular weight of 716.00 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
• PubChem CID: 155652537
• Molecular Formula: C49H52N4O
• Molecular Weight: 716.00 g/mol
• Exact Mass: 715.43
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
• SMILES: [2H]C([2H])([2H])c1ccc2c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc3n(-c3cc(C(C)(C)C)ccn3)c2c1
• InChI: InChI=1S/C49H52N4O/c1-32-18-20-40-41-21-19-39(30-45(41)53(44(40)24-32)46-28-33(22-23-50-46)47(2,3)4)54-38-15-13-14-36(29-38)51-31-52(43-17-12-11-16-42(43)51)37-26-34(48(5,6)7)25-35(27-37)49(8,9)10/h11-30H,31H2,1-10H3/i1D3
• InChIKey: RXVAIVZTGCELHT-FIBGUPNXSA-N
• XLogP: 13.42
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.00
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole (CID 155652537) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole is [2H]C([2H])([2H])c1ccc2c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc3n(-c3cc(C(C)(C)C)ccn3)c2c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole?

The InChIKey is RXVAIVZTGCELHT-FIBGUPNXSA-N. The full InChI is InChI=1S/C49H52N4O/c1-32-18-20-40-41-21-19-39(30-45(41)53(44(40)24-32)46-28-33(22-23-50-46)47(2,3)4)54-38-15-13-14-36(29-38)51-31-52(43-17-12-11-16-42(43)51)37-26-34(48(5,6)7)25-35(27-37)49(8,9)10/h11-30H,31H2,1-10H3/i1D3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole has a molecular weight of 716.00 g/mol, XLogP of 13.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole is sourced from PubChem (CID 155652537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).