4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C40H39FNO+ — CID 166038084

About 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166038084) has the molecular formula C40H39FNO+ and a molecular weight of 571.77 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166038084
• Molecular Formula: C40H39FNO+
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.32
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCC([2H])(c6ccccc6)CC5)cc4)c(F)ccc23)c1
• InChI: InChI=1S/C40H39FNO/c1-25(2)32-22-23-42(4)36(24-32)37-26(3)10-19-33-34-20-21-35(41)38(40(34)43-39(33)37)31-17-15-30(16-18-31)29-13-11-28(12-14-29)27-8-6-5-7-9-27/h5-10,15-25,28-29H,11-14H2,1-4H3/q+1/i25D,28D,29D
• InChIKey: HTTDDCACZCWZRH-CAHKPHSOSA-N
• XLogP: 10.76
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166038084) is 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCC([2H])(c6ccccc6)CC5)cc4)c(F)ccc23)c1.

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is HTTDDCACZCWZRH-CAHKPHSOSA-N. The full InChI is InChI=1S/C40H39FNO/c1-25(2)32-22-23-42(4)36(24-32)37-26(3)10-19-33-34-20-21-35(41)38(40(34)43-39(33)37)31-17-15-30(16-18-31)29-13-11-28(12-14-29)27-8-6-5-7-9-27/h5-10,15-25,28-29H,11-14H2,1-4H3/q+1/i25D,28D,29D.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 571.77 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166038084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).