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

C47H46N3OPt- — CID 159418074

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum (PubChem CID 159418074) has the molecular formula C47H46N3OPt- and a molecular weight of 863.98 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
• PubChem CID: 159418074
• Molecular Formula: C47H46N3OPt-
• Molecular Weight: 863.98 g/mol
• Exact Mass: 863.33
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
• SMILES: C.CC(C)(C)c1cc(-c2cc(-c3[c-]c(N(c4ccccn4)c4cccc5ccccc45)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C46H42N3O.CH4.Pt/c1-45(2,3)35-25-33(26-36(30-35)46(4,5)6)34-28-40(48-41(29-34)39-20-9-10-22-43(39)50)32-17-13-18-37(27-32)49(44-23-11-12-24-47-44)42-21-14-16-31-15-7-8-19-38(31)42;;/h7-26,28-30,50H,1-6H3;1H4;/q-1
• InChIKey: CYTKLSLHMJVDHX-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.98
LogP ≤ 5	12.83
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-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum (CID 159418074) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum.

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

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum is C.CC(C)(C)c1cc(-c2cc(-c3[c-]c(N(c4ccccn4)c4cccc5ccccc45)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt].

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

The InChIKey is CYTKLSLHMJVDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N3O.CH4.Pt/c1-45(2,3)35-25-33(26-36(30-35)46(4,5)6)34-28-40(48-41(29-34)39-20-9-10-22-43(39)50)32-17-13-18-37(27-32)49(44-23-11-12-24-47-44)42-21-14-16-31-15-7-8-19-38(31)42;;/h7-26,28-30,50H,1-6H3;1H4;/q-1;;.

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum has a molecular weight of 863.98 g/mol, XLogP of 12.83, 6 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-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum is sourced from PubChem (CID 159418074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).