2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C41H40N4O — CID 153414886

About 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153414886) has the molecular formula C41H40N4O and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 153414886
• Molecular Formula: C41H40N4O
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.32
• IUPAC Name: 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CCC(C)Cc1cccc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)c2)c1
• InChI: InChI=1S/C41H40N4O/c1-6-28(4)21-31-12-9-11-29(5)41(31)32-25-43-44(26-32)33-13-10-14-34(23-33)46-35-17-18-37-36-15-7-8-16-38(36)45(39(37)24-35)40-22-30(27(2)3)19-20-42-40/h7-20,22-28H,6,21H2,1-5H3
• InChIKey: FNXXCWOQLPIYMH-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153414886) is 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CCC(C)Cc1cccc(C)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)c2)c1.

What is the InChIKey of 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is FNXXCWOQLPIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O/c1-6-28(4)21-31-12-9-11-29(5)41(31)32-25-43-44(26-32)33-13-10-14-34(23-33)46-35-17-18-37-36-15-7-8-16-38(36)45(39(37)24-35)40-22-30(27(2)3)19-20-42-40/h7-20,22-28H,6,21H2,1-5H3.

What are the key properties of 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 604.80 g/mol, XLogP of 10.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153414886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).