4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine

C41H35NO — CID 158314441

About 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine

4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine (PubChem CID 158314441) has the molecular formula C41H35NO and a molecular weight of 567.80 g/mol. Its IUPAC name is 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
• PubChem CID: 158314441
• Molecular Formula: C41H35NO
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.33
• IUPAC Name: 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1cc(-c2cc(-c3cccc4c3oc3c5ccccc5ccc43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1
• InChI: InChI=1S/C41H35NO/c1-25-22-37(26(2)21-36(25)31-17-15-29(16-18-31)28-9-4-5-10-28)38-23-39(42-24-27(38)3)35-14-8-13-33-34-20-19-30-11-6-7-12-32(30)40(34)43-41(33)35/h6-8,11-24,28H,4-5,9-10H2,1-3H3/i1D3,2D3,3D3,28D
• InChIKey: KBOLVIFWPXLOHI-OIAPBIEWSA-N
• XLogP: 11.72
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine (CID 158314441) is 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2cc(-c3cccc4c3oc3c5ccccc5ccc43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1.

What is the InChIKey of 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?

The InChIKey is KBOLVIFWPXLOHI-OIAPBIEWSA-N. The full InChI is InChI=1S/C41H35NO/c1-25-22-37(26(2)21-36(25)31-17-15-29(16-18-31)28-9-4-5-10-28)38-23-39(42-24-27(38)3)35-14-8-13-33-34-20-19-30-11-6-7-12-32(30)40(34)43-41(33)35/h6-8,11-24,28H,4-5,9-10H2,1-3H3/i1D3,2D3,3D3,28D.

What are the key properties of 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine?

4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine has a molecular weight of 567.80 g/mol, XLogP of 11.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 158314441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).