3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane

C45H50NOP — CID 154692170

About 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane

3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane (PubChem CID 154692170) has the molecular formula C45H50NOP and a molecular weight of 651.88 g/mol. Its IUPAC name is 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane.

Molecular Properties

• Compound Name: 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane
• PubChem CID: 154692170
• Molecular Formula: C45H50NOP
• Molecular Weight: 651.88 g/mol
• Exact Mass: 651.36
• IUPAC Name: 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane
• SMILES: CC(C)C.CCPC1=CCC2C=C(c3cccc(C#N)c3)C=CC2=C1c1c(OCCCC(C)C)ccc2cc(-c3ccccc3)ccc12
• InChI: InChI=1S/C41H40NOP.C4H10/c1-4-44-39-22-18-35-26-33(31-14-8-11-29(24-31)27-42)16-20-37(35)41(39)40-36-19-15-32(30-12-6-5-7-13-30)25-34(36)17-21-38(40)43-23-9-10-28(2)3;1-4(2)3/h5-8,11-17,19-22,24-26,28,35,44H,4,9-10,18,23H2,1-3H3;4H,1-3H3
• InChIKey: ZGQGXQCUURNATM-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.88
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane?

The IUPAC name of 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane (CID 154692170) is 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane.

What is the SMILES notation for 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane?

The canonical SMILES for 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane is CC(C)C.CCPC1=CCC2C=C(c3cccc(C#N)c3)C=CC2=C1c1c(OCCCC(C)C)ccc2cc(-c3ccccc3)ccc12.

What is the InChIKey of 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane?

The InChIKey is ZGQGXQCUURNATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40NOP.C4H10/c1-4-44-39-22-18-35-26-33(31-14-8-11-29(24-31)27-42)16-20-37(35)41(39)40-36-19-15-32(30-12-6-5-7-13-30)25-34(36)17-21-38(40)43-23-9-10-28(2)3;1-4(2)3/h5-8,11-17,19-22,24-26,28,35,44H,4,9-10,18,23H2,1-3H3;4H,1-3H3.

What are the key properties of 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane?

3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane has a molecular weight of 651.88 g/mol, XLogP of 12.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-ethylphosphanyl-5-[2-(4-methylpentoxy)-6-phenylnaphthalen-1-yl]-8,8a-dihydronaphthalen-2-yl]benzonitrile;2-methylpropane is sourced from PubChem (CID 154692170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).