2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene

C48H68O2P2 — CID 102041247

About 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene

2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene (PubChem CID 102041247) has the molecular formula C48H68O2P2 and a molecular weight of 739.02 g/mol. Its IUPAC name is 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

• Compound Name: 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene
• PubChem CID: 102041247
• Molecular Formula: C48H68O2P2
• Molecular Weight: 739.02 g/mol
• Exact Mass: 738.47
• IUPAC Name: 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene
• SMILES: CC(C)c1cc(C(C)C)c(P(=O)(CCCCP(=O)(Cc2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)Cc2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C48H68O2P2/c1-33(2)41-27-43(35(5)6)47(44(28-41)36(7)8)51(49,31-39-21-15-13-16-22-39)25-19-20-26-52(50,32-40-23-17-14-18-24-40)48-45(37(9)10)29-42(34(3)4)30-46(48)38(11)12/h13-18,21-24,27-30,33-38H,19-20,25-26,31-32H2,1-12H3
• InChIKey: NRSLNXVPHAUYFU-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.02
LogP ≤ 5	14.28
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 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene?

The IUPAC name of 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene (CID 102041247) is 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene.

What is the SMILES notation for 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene?

The canonical SMILES for 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(P(=O)(CCCCP(=O)(Cc2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)Cc2ccccc2)c(C(C)C)c1.

What is the InChIKey of 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene?

The InChIKey is NRSLNXVPHAUYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68O2P2/c1-33(2)41-27-43(35(5)6)47(44(28-41)36(7)8)51(49,31-39-21-15-13-16-22-39)25-19-20-26-52(50,32-40-23-17-14-18-24-40)48-45(37(9)10)29-42(34(3)4)30-46(48)38(11)12/h13-18,21-24,27-30,33-38H,19-20,25-26,31-32H2,1-12H3.

What are the key properties of 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene?

2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 739.02 g/mol, XLogP of 14.28, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 102041247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).