2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum

C44H44N3OPt- — CID 164731372

About 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum

2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum (PubChem CID 164731372) has the molecular formula C44H44N3OPt- and a molecular weight of 825.93 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum
• PubChem CID: 164731372
• Molecular Formula: C44H44N3OPt-
• Molecular Weight: 825.93 g/mol
• Exact Mass: 825.31
• IUPAC Name: 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum
• SMILES: Cc1cccc(C)c1-c1ccnc(-c2cccc(N(c3[c-]c(-c4ccccc4O)ccc3)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1.[Pt]
• InChI: InChI=1S/C44H44N3O.Pt/c1-29-14-11-15-30(2)42(29)32-22-23-45-39(25-32)38-19-13-21-41(46-38)47(35-17-12-16-31(24-35)37-18-9-10-20-40(37)48)36-27-33(43(3,4)5)26-34(28-36)44(6,7)8;/h9-23,25-28,48H,1-8H3;/q-1
• InChIKey: ZRMRAQSYKABOER-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.93
LogP ≤ 5	11.66
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-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum?

The IUPAC name of 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum (CID 164731372) is 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum.

What is the SMILES notation for 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum?

The canonical SMILES for 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum is Cc1cccc(C)c1-c1ccnc(-c2cccc(N(c3[c-]c(-c4ccccc4O)ccc3)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1.[Pt].

What is the InChIKey of 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum?

The InChIKey is ZRMRAQSYKABOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N3O.Pt/c1-29-14-11-15-30(2)42(29)32-22-23-45-39(25-32)38-19-13-21-41(46-38)47(35-17-12-16-31(24-35)37-18-9-10-20-40(37)48)36-27-33(43(3,4)5)26-34(28-36)44(6,7)8;/h9-23,25-28,48H,1-8H3;/q-1;.

What are the key properties of 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum?

2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum has a molecular weight of 825.93 g/mol, XLogP of 11.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum is sourced from PubChem (CID 164731372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).