[2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane

C34H45FOP2 — CID 170125080

About [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane

[2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane (PubChem CID 170125080) has the molecular formula C34H45FOP2 and a molecular weight of 550.68 g/mol. Its IUPAC name is [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane.

Molecular Properties

• Compound Name: [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane
• PubChem CID: 170125080
• Molecular Formula: C34H45FOP2
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.29
• IUPAC Name: [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane
• SMILES: CCC(CC)COc1c(CP)cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2F)c(C)c1CP
• InChI: InChI=1S/C34H45FOP2/c1-5-24(6-2)19-36-34-29(20-37)17-31(23(4)32(34)21-38)30-16-15-28(18-33(30)35)27-13-11-26(12-14-27)25-9-7-22(3)8-10-25/h11-18,22,24-25H,5-10,19-21,37-38H2,1-4H3
• InChIKey: KYSNARQXKCBOEC-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane?

The IUPAC name of [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane (CID 170125080) is [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane.

What is the SMILES notation for [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane?

The canonical SMILES for [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane is CCC(CC)COc1c(CP)cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2F)c(C)c1CP.

What is the InChIKey of [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane?

The InChIKey is KYSNARQXKCBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FOP2/c1-5-24(6-2)19-36-34-29(20-37)17-31(23(4)32(34)21-38)30-16-15-28(18-33(30)35)27-13-11-26(12-14-27)25-9-7-22(3)8-10-25/h11-18,22,24-25H,5-10,19-21,37-38H2,1-4H3.

What are the key properties of [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane?

[2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane has a molecular weight of 550.68 g/mol, XLogP of 10.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane is sourced from PubChem (CID 170125080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).