2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C47H36N4O3 — CID 153414360

About 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153414360) has the molecular formula C47H36N4O3 and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153414360
• Molecular Formula: C47H36N4O3
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.28
• IUPAC Name: 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2cc(-c3c(Oc4ccccc4)cc(C)cc3Oc3ccccc3)cn2)c1
• InChI: InChI=1S/C47H36N4O3/c1-31-20-21-48-46(26-31)51-42-17-11-10-16-40(42)41-19-18-38(28-43(41)51)52-39-23-32(2)22-35(27-39)50-30-34(29-49-50)47-44(53-36-12-6-4-7-13-36)24-33(3)25-45(47)54-37-14-8-5-9-15-37/h4-30H,1-3H3
• InChIKey: MWEJKKXDTMYULM-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 63.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153414360) is 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2cc(-c3c(Oc4ccccc4)cc(C)cc3Oc3ccccc3)cn2)c1.

What is the InChIKey of 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is MWEJKKXDTMYULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O3/c1-31-20-21-48-46(26-31)51-42-17-11-10-16-40(42)41-19-18-38(28-43(41)51)52-39-23-32(2)22-35(27-39)50-30-34(29-49-50)47-44(53-36-12-6-4-7-13-36)24-33(3)25-45(47)54-37-14-8-5-9-15-37/h4-30H,1-3H3.

What are the key properties of 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 704.83 g/mol, XLogP of 12.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-5-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153414360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).