6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

C42H42N4O — CID 153440829

About 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (PubChem CID 153440829) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• PubChem CID: 153440829
• Molecular Formula: C42H42N4O
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.34
• IUPAC Name: 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• SMILES: CCc1ccnc(-n2c3ccc(C(C)C(C)(C)C)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
• InChI: InChI=1S/C42H42N4O/c1-8-30-21-22-43-40(23-30)45-38-20-17-32(27(2)42(5,6)7)24-37(38)36-19-18-35(26-39(36)45)47-34-16-12-15-33(25-34)46-29(4)41(28(3)44-46)31-13-10-9-11-14-31/h9-27H,8H2,1-7H3
• InChIKey: LENXEGYWDJCSRO-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The IUPAC name of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (CID 153440829) is 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

What is the SMILES notation for 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The canonical SMILES for 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is CCc1ccnc(-n2c3ccc(C(C)C(C)(C)C)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.

What is the InChIKey of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The InChIKey is LENXEGYWDJCSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-8-30-21-22-43-40(23-30)45-38-20-17-32(27(2)42(5,6)7)24-37(38)36-19-18-35(26-39(36)45)47-34-16-12-15-33(25-34)46-29(4)41(28(3)44-46)31-13-10-9-11-14-31/h9-27H,8H2,1-7H3.

What are the key properties of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole has a molecular weight of 618.83 g/mol, XLogP of 11.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153440829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).