5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole

C45H38N4O2 — CID 176782478

About 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole

5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole (PubChem CID 176782478) has the molecular formula C45H38N4O2 and a molecular weight of 666.83 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176782478
• Molecular Formula: C45H38N4O2
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.30
• IUPAC Name: 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
• SMILES: Cc1cc(C)c(-c2ccn(-c3cccc(Oc4ccc5c6c7oc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)n2)c(C)c1
• InChI: InChI=1S/C45H38N4O2/c1-27-22-28(2)42(29(3)23-27)37-19-21-48(47-37)31-10-9-11-32(25-31)50-33-14-15-36-39(26-33)49(41-24-30(18-20-46-41)45(4,5)6)38-17-16-35-34-12-7-8-13-40(34)51-44(35)43(36)38/h7-26H,1-6H3
• InChIKey: PNKLDWTUIDLNFE-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 58.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole (CID 176782478) is 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole is Cc1cc(C)c(-c2ccn(-c3cccc(Oc4ccc5c6c7oc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)n2)c(C)c1.

What is the InChIKey of 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is PNKLDWTUIDLNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4O2/c1-27-22-28(2)42(29(3)23-27)37-19-21-48(47-37)31-10-9-11-32(25-31)50-33-14-15-36-39(26-33)49(41-24-30(18-20-46-41)45(4,5)6)38-17-16-35-34-12-7-8-13-40(34)51-44(35)43(36)38/h7-26H,1-6H3.

What are the key properties of 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole?

5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 666.83 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176782478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).