2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum

C56H52N3OPt- — CID 164743326

About 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum

2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (PubChem CID 164743326) has the molecular formula C56H52N3OPt- and a molecular weight of 978.13 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• PubChem CID: 164743326
• Molecular Formula: C56H52N3OPt-
• Molecular Weight: 978.13 g/mol
• Exact Mass: 977.38
• IUPAC Name: 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• SMILES: CC(c1ccccc1)c1ccc(-c2ccnc(N(c3[c-]c(-c4cc(-c5ccccc5)cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)n4)ccc3)c3ccccc3)c2)cc1.[Pt]
• InChI: InChI=1S/C56H52N3O.Pt/c1-38(39-18-11-8-12-19-39)40-26-28-42(29-27-40)43-30-31-57-53(35-43)59(47-23-15-10-16-24-47)48-25-17-22-44(32-48)51-33-45(41-20-13-9-14-21-41)34-52(58-51)49-36-46(55(2,3)4)37-50(54(49)60)56(5,6)7;/h8-31,33-38,60H,1-7H3;/q-1
• InChIKey: JCYRGMYSLFANEU-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.13
LogP ≤ 5	14.86
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-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The IUPAC name of 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (CID 164743326) is 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The canonical SMILES for 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is CC(c1ccccc1)c1ccc(-c2ccnc(N(c3[c-]c(-c4cc(-c5ccccc5)cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)n4)ccc3)c3ccccc3)c2)cc1.[Pt].

What is the InChIKey of 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The InChIKey is JCYRGMYSLFANEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N3O.Pt/c1-38(39-18-11-8-12-19-39)40-26-28-42(29-27-40)43-30-31-57-53(35-43)59(47-23-15-10-16-24-47)48-25-17-22-44(32-48)51-33-45(41-20-13-9-14-21-41)34-52(58-51)49-36-46(55(2,3)4)37-50(54(49)60)56(5,6)7;/h8-31,33-38,60H,1-7H3;/q-1;.

What are the key properties of 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum has a molecular weight of 978.13 g/mol, XLogP of 14.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is sourced from PubChem (CID 164743326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).