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

C44H39N2OPt- — CID 165162052

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (PubChem CID 165162052) has the molecular formula C44H39N2OPt- and a molecular weight of 806.89 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• PubChem CID: 165162052
• Molecular Formula: C44H39N2OPt-
• Molecular Weight: 806.89 g/mol
• Exact Mass: 806.27
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• SMILES: C#Cc1cccc(-c2ccnc(-c3[c-]c(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5ccccc5O)n4)ccc3)c2)c1.[Pt]
• InChI: InChI=1S/C44H39N2O.Pt/c1-8-29-13-11-14-30(21-29)31-19-20-45-39(25-31)32-15-12-16-33(22-32)40-26-35(27-41(46-40)38-17-9-10-18-42(38)47)34-23-36(43(2,3)4)28-37(24-34)44(5,6)7;/h1,9-21,23-28,47H,2-7H3;/q-1
• InChIKey: VRNVXWHOSFGLBA-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.89
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (CID 165162052) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

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

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is C#Cc1cccc(-c2ccnc(-c3[c-]c(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5ccccc5O)n4)ccc3)c2)c1.[Pt].

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

The InChIKey is VRNVXWHOSFGLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N2O.Pt/c1-8-29-13-11-14-30(21-29)31-19-20-45-39(25-31)32-15-12-16-33(22-32)40-26-35(27-41(46-40)38-17-9-10-18-42(38)47)34-23-36(43(2,3)4)28-37(24-34)44(5,6)7;/h1,9-21,23-28,47H,2-7H3;/q-1;.

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum has a molecular weight of 806.89 g/mol, XLogP of 10.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(3-ethynylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is sourced from PubChem (CID 165162052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).