2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum

C42H40N3OPt-3 — CID 162461961

About 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum

2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum (PubChem CID 162461961) has the molecular formula C42H40N3OPt-3 and a molecular weight of 797.88 g/mol. Its IUPAC name is 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum.

Molecular Properties

• Compound Name: 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum
• PubChem CID: 162461961
• Molecular Formula: C42H40N3OPt-3
• Molecular Weight: 797.88 g/mol
• Exact Mass: 797.28
• IUPAC Name: 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum
• SMILES: CN1C=CN(c2[c-]c(Oc3[c-]c(C4(c5ccccn5)c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)ccc3)ccc2)[CH-]1.[Pt]
• InChI: InChI=1S/C42H40N3O.Pt/c1-40(2,3)29-17-19-35-36-20-18-30(41(4,5)6)26-38(36)42(37(35)25-29,39-16-8-9-21-43-39)31-12-10-14-33(24-31)46-34-15-11-13-32(27-34)45-23-22-44(7)28-45;/h8-23,25-26,28H,1-7H3;/q-3
• InChIKey: MIZTZRLRLUGKJD-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.88
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
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-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum?

The IUPAC name of 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum (CID 162461961) is 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum.

What is the SMILES notation for 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum?

The canonical SMILES for 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum is CN1C=CN(c2[c-]c(Oc3[c-]c(C4(c5ccccn5)c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)ccc3)ccc2)[CH-]1.[Pt].

What is the InChIKey of 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum?

The InChIKey is MIZTZRLRLUGKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N3O.Pt/c1-40(2,3)29-17-19-35-36-20-18-30(41(4,5)6)26-38(36)42(37(35)25-29,39-16-8-9-21-43-39)31-12-10-14-33(24-31)46-34-15-11-13-32(27-34)45-23-22-44(7)28-45;/h8-23,25-26,28H,1-7H3;/q-3;.

What are the key properties of 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum?

2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum has a molecular weight of 797.88 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,7-ditert-butyl-9-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]fluoren-9-yl]pyridine;platinum is sourced from PubChem (CID 162461961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).