2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)

C48H41AuNO2P — CID 154620925

About 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)

2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+) (PubChem CID 154620925) has the molecular formula C48H41AuNO2P and a molecular weight of 891.80 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+).

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)
• PubChem CID: 154620925
• Molecular Formula: C48H41AuNO2P
• Molecular Weight: 891.80 g/mol
• Exact Mass: 891.25
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)
• SMILES: COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[H]/[C-]=C\c1ccccc1
• InChI: InChI=1S/C40H34NO2P.C8H7.Au/c1-40(2,3)33-21-15-30(16-22-33)38-27-32(28-39(41-38)31-17-23-34(43-4)24-18-31)29-19-25-37(26-20-29)44(42,35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-2-8-6-4-3-5-7-8;/h5-15,17,19-28H,1-4H3;1-7H;/q-2;-1;+3
• InChIKey: IAFCMOPMWIDDFU-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.80
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+) (CID 154620925) is 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+).

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+) is COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[H]/[C-]=C\c1ccccc1.

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)?

The InChIKey is IAFCMOPMWIDDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34NO2P.C8H7.Au/c1-40(2,3)33-21-15-30(16-22-33)38-27-32(28-39(41-38)31-17-23-34(43-4)24-18-31)29-19-25-37(26-20-29)44(42,35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-2-8-6-4-3-5-7-8;/h5-15,17,19-28H,1-4H3;1-7H;/q-2;-1;+3.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)?

2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+) has a molecular weight of 891.80 g/mol, XLogP of 10.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+) is sourced from PubChem (CID 154620925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).