benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol

C58H52NOP2Pd- — CID 11018472

About benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol

benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol (PubChem CID 11018472) has the molecular formula C58H52NOP2Pd- and a molecular weight of 947.43 g/mol. Its IUPAC name is benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol.

Molecular Properties

• Compound Name: benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol
• PubChem CID: 11018472
• Molecular Formula: C58H52NOP2Pd-
• Molecular Weight: 947.43 g/mol
• Exact Mass: 946.26
• IUPAC Name: benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol
• SMILES: CC(C)O.Cc1ccc(P(c2ccc(C)cc2)c2ccc3ccccc3c2-c2c(P(c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1.N#Cc1cc[c-]cc1.[Pd]
• InChI: InChI=1S/C48H40P2.C7H4N.C3H8O.Pd/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;8-6-7-4-2-1-3-5-7;1-3(2)4;/h5-32H,1-4H3;2-5H;3-4H,1-2H3;/q;-1
• InChIKey: XVMGYPANXHBOEF-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.43
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol?

The IUPAC name of benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol (CID 11018472) is benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol.

What is the SMILES notation for benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol?

The canonical SMILES for benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol is CC(C)O.Cc1ccc(P(c2ccc(C)cc2)c2ccc3ccccc3c2-c2c(P(c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1.N#Cc1cc[c-]cc1.[Pd].

What is the InChIKey of benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol?

The InChIKey is XVMGYPANXHBOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40P2.C7H4N.C3H8O.Pd/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;8-6-7-4-2-1-3-5-7;1-3(2)4;/h5-32H,1-4H3;2-5H;3-4H,1-2H3;/q;-1;;.

What are the key properties of benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol?

benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol has a molecular weight of 947.43 g/mol, XLogP of 12.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol is sourced from PubChem (CID 11018472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).