2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum

C46H40N3OPt- — CID 164742406

About 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum

2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum (PubChem CID 164742406) has the molecular formula C46H40N3OPt- and a molecular weight of 845.92 g/mol. Its IUPAC name is 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum
• PubChem CID: 164742406
• Molecular Formula: C46H40N3OPt-
• Molecular Weight: 845.92 g/mol
• Exact Mass: 845.28
• IUPAC Name: 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum
• SMILES: CC(c1ccccc1)c1ccc(-c2cc(-c3[c-]c(N(c4ccccc4)c4ccccn4)cc(C(C)(C)C)c3)nc(-c3ccccc3O)c2)cc1.[Pt]
• InChI: InChI=1S/C46H40N3O.Pt/c1-32(33-15-7-5-8-16-33)34-22-24-35(25-23-34)36-29-42(48-43(30-36)41-19-11-12-20-44(41)50)37-27-38(46(2,3)4)31-40(28-37)49(39-17-9-6-10-18-39)45-21-13-14-26-47-45;/h5-27,29-32,50H,1-4H3;/q-1
• InChIKey: UGEHRJDMWVUFJO-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.92
LogP ≤ 5	11.90
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-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum?

The IUPAC name of 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum (CID 164742406) is 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum.

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

The canonical SMILES for 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum is CC(c1ccccc1)c1ccc(-c2cc(-c3[c-]c(N(c4ccccc4)c4ccccn4)cc(C(C)(C)C)c3)nc(-c3ccccc3O)c2)cc1.[Pt].

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

The InChIKey is UGEHRJDMWVUFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N3O.Pt/c1-32(33-15-7-5-8-16-33)34-22-24-35(25-23-34)36-29-42(48-43(30-36)41-19-11-12-20-44(41)50)37-27-38(46(2,3)4)31-40(28-37)49(39-17-9-6-10-18-39)45-21-13-14-26-47-45;/h5-27,29-32,50H,1-4H3;/q-1;.

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

2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum has a molecular weight of 845.92 g/mol, XLogP of 11.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum is sourced from PubChem (CID 164742406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).