2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum

C49H48N3OPt- — CID 159267999

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum

2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum (PubChem CID 159267999) has the molecular formula C49H48N3OPt- and a molecular weight of 890.02 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
• PubChem CID: 159267999
• Molecular Formula: C49H48N3OPt-
• Molecular Weight: 890.02 g/mol
• Exact Mass: 889.35
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
• SMILES: C.CC(C)(C)c1cc(-c2cc(-c3[c-]c(N(c4ccccn4)c4ccccc4-c4ccccc4)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C48H44N3O.CH4.Pt/c1-47(2,3)37-27-35(28-38(32-37)48(4,5)6)36-30-42(50-43(31-36)41-22-11-13-24-45(41)52)34-19-16-20-39(29-34)51(46-25-14-15-26-49-46)44-23-12-10-21-40(44)33-17-8-7-9-18-33;;/h7-28,30-32,52H,1-6H3;1H4;/q-1
• InChIKey: GXXRRONEFQTILM-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.02
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum (CID 159267999) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum.

What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum?

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum is C.CC(C)(C)c1cc(-c2cc(-c3[c-]c(N(c4ccccn4)c4ccccc4-c4ccccc4)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum?

The InChIKey is GXXRRONEFQTILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N3O.CH4.Pt/c1-47(2,3)37-27-35(28-38(32-37)48(4,5)6)36-30-42(50-43(31-36)41-22-11-13-24-45(41)52)34-19-16-20-39(29-34)51(46-25-14-15-26-49-46)44-23-12-10-21-40(44)33-17-8-7-9-18-33;;/h7-28,30-32,52H,1-6H3;1H4;/q-1;;.

What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum?

2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum has a molecular weight of 890.02 g/mol, XLogP of 13.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum is sourced from PubChem (CID 159267999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).