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

C41H34AuN2O2PS — CID 154620922

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

2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate (PubChem CID 154620922) has the molecular formula C41H34AuN2O2PS and a molecular weight of 846.74 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;gold(3+);isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate
• PubChem CID: 154620922
• Molecular Formula: C41H34AuN2O2PS
• Molecular Weight: 846.74 g/mol
• Exact Mass: 846.17
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate
• SMILES: COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.[Au+3].[N-]=C=S
• InChI: InChI=1S/C40H34NO2P.CNS.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;2-1-3;/h5-15,17,19-28H,1-4H3;;/q-2;-1;+3
• InChIKey: HITPANWTJCECNG-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 61.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.74
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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;gold(3+);isothiocyanate?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate (CID 154620922) is 2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate.

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;gold(3+);isothiocyanate?

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

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

The InChIKey is HITPANWTJCECNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34NO2P.CNS.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;2-1-3;/h5-15,17,19-28H,1-4H3;;/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;gold(3+);isothiocyanate?

2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate has a molecular weight of 846.74 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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;gold(3+);isothiocyanate is sourced from PubChem (CID 154620922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).