2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum

C55H48N3OPt- — CID 168803349

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (PubChem CID 168803349) has the molecular formula C55H48N3OPt- and a molecular weight of 962.09 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• PubChem CID: 168803349
• Molecular Formula: C55H48N3OPt-
• Molecular Weight: 962.09 g/mol
• Exact Mass: 961.35
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• SMILES: Cc1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccnc(-c2[c-]c(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4O)n3)ccc2)c1.[Pt]
• InChI: InChI=1S/C55H48N3O.Pt/c1-35-24-25-45-44-20-11-13-22-50(44)58(43-18-9-8-10-19-43)53(45)52(35)38-26-27-56-47(31-38)36-16-15-17-37(28-36)48-32-40(33-49(57-48)46-21-12-14-23-51(46)59)39-29-41(54(2,3)4)34-42(30-39)55(5,6)7;/h8-27,29-34,59H,1-7H3;/q-1
• InChIKey: HTAKMJXTDGZLSP-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.09
LogP ≤ 5	14.32
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-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (CID 168803349) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-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-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is Cc1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccnc(-c2[c-]c(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4O)n3)ccc2)c1.[Pt].

What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The InChIKey is HTAKMJXTDGZLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N3O.Pt/c1-35-24-25-45-44-20-11-13-22-50(44)58(43-18-9-8-10-19-43)53(45)52(35)38-26-27-56-47(31-38)36-16-15-17-37(28-36)48-32-40(33-49(57-48)46-21-12-14-23-51(46)59)39-29-41(54(2,3)4)34-42(30-39)55(5,6)7;/h8-27,29-34,59H,1-7H3;/q-1;.

What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum has a molecular weight of 962.09 g/mol, XLogP of 14.32, 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-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is sourced from PubChem (CID 168803349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).