[2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid

C42H59NO3PS+ — CID 135387768

About [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid

[2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid (PubChem CID 135387768) has the molecular formula C42H59NO3PS+ and a molecular weight of 688.98 g/mol. Its IUPAC name is [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid.

Molecular Properties

• Compound Name: [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid
• PubChem CID: 135387768
• Molecular Formula: C42H59NO3PS+
• Molecular Weight: 688.98 g/mol
• Exact Mass: 688.39
• IUPAC Name: [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid
• SMILES: CC(C)c1cc(C(C)C)c(-c2ccccc2[P+](c2ccccc2-c2ccccc2N)(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CS(=O)(=O)O
• InChI: InChI=1S/C41H55NP.CH4O3S/c1-27(2)30-25-34(28(3)4)39(35(26-30)29(5)6)33-21-15-18-24-38(33)43(40(7,8)9,41(10,11)12)37-23-17-14-20-32(37)31-19-13-16-22-36(31)42;1-5(2,3)4/h13-29H,42H2,1-12H3;1H3,(H,2,3,4)/q+1
• InChIKey: AMTJMKNXSYXROH-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.98
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid?

The IUPAC name of [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid (CID 135387768) is [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid.

What is the SMILES notation for [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid?

The canonical SMILES for [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid is CC(C)c1cc(C(C)C)c(-c2ccccc2[P+](c2ccccc2-c2ccccc2N)(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CS(=O)(=O)O.

What is the InChIKey of [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid?

The InChIKey is AMTJMKNXSYXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55NP.CH4O3S/c1-27(2)30-25-34(28(3)4)39(35(26-30)29(5)6)33-21-15-18-24-38(33)43(40(7,8)9,41(10,11)12)37-23-17-14-20-32(37)31-19-13-16-22-36(31)42;1-5(2,3)4/h13-29H,42H2,1-12H3;1H3,(H,2,3,4)/q+1;.

What are the key properties of [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid?

[2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid has a molecular weight of 688.98 g/mol, XLogP of 11.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminophenyl)phenyl]-ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid is sourced from PubChem (CID 135387768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).