2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C42H42N4O — CID 153415000

About 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153415000) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153415000
• Molecular Formula: C42H42N4O
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.34
• IUPAC Name: 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccc(C(C)C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2)c1C(C)C
• InChI: InChI=1S/C42H42N4O/c1-7-11-30-16-18-35(27(2)3)42(41(30)28(4)5)31-25-44-45(26-31)32-12-10-13-33(23-32)47-34-17-19-37-36-14-8-9-15-38(36)46(39(37)24-34)40-22-29(6)20-21-43-40/h8-10,12-28H,7,11H2,1-6H3
• InChIKey: FWSPQEBJEYKLRZ-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153415000) is 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCc1ccc(C(C)C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2)c1C(C)C.

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

The InChIKey is FWSPQEBJEYKLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-7-11-30-16-18-35(27(2)3)42(41(30)28(4)5)31-25-44-45(26-31)32-12-10-13-33(23-32)47-34-17-19-37-36-14-8-9-15-38(36)46(39(37)24-34)40-22-29(6)20-21-43-40/h8-10,12-28H,7,11H2,1-6H3.

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

2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 618.83 g/mol, XLogP of 11.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153415000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).