[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide

C40H50BN2P — CID 139168157

About [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide

[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide (PubChem CID 139168157) has the molecular formula C40H50BN2P and a molecular weight of 600.64 g/mol. Its IUPAC name is [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide.

Molecular Properties

• Compound Name: [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide
• PubChem CID: 139168157
• Molecular Formula: C40H50BN2P
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.38
• IUPAC Name: [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide
• SMILES: [BH3-][P+](C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H50BN2P/c1-28(2)34-21-15-22-35(29(3)4)39(34)42-25-26-43(40-36(30(5)6)23-16-24-37(40)31(7)8)38(42)27-44(41,32-17-11-9-12-18-32)33-19-13-10-14-20-33/h9-31H,1-8,41H3
• InChIKey: VQRWZTHUAPCQQC-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide?

The IUPAC name of [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide (CID 139168157) is [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide.

What is the SMILES notation for [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide?

The canonical SMILES for [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide is [BH3-][P+](C=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide?

The InChIKey is VQRWZTHUAPCQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50BN2P/c1-28(2)34-21-15-22-35(29(3)4)39(34)42-25-26-43(40-36(30(5)6)23-16-24-37(40)31(7)8)38(42)27-44(41,32-17-11-9-12-18-32)33-19-13-10-14-20-33/h9-31H,1-8,41H3.

What are the key properties of [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide?

[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide has a molecular weight of 600.64 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide is sourced from PubChem (CID 139168157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).