2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum

C48H39N2O3Pt- — CID 164772158

About 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum

2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 164772158) has the molecular formula C48H39N2O3Pt- and a molecular weight of 886.93 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 164772158
• Molecular Formula: C48H39N2O3Pt-
• Molecular Weight: 886.93 g/mol
• Exact Mass: 886.26
• IUPAC Name: 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4cc6ccccc6cc45)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C48H39N2O3.Pt/c1-47(2,3)33-26-38(44(51)39(27-33)48(4,5)6)46-50-43-34(17-12-18-41(43)53-46)36-22-32(40-24-31(19-20-49-40)28-13-8-7-9-14-28)23-37-35-21-29-15-10-11-16-30(29)25-42(35)52-45(36)37;/h7-21,23-27,51H,1-6H3;/q-1
• InChIKey: TXVDVAXHHFWKGS-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 72.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.93
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum (CID 164772158) is 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4cc6ccccc6cc45)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The InChIKey is TXVDVAXHHFWKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N2O3.Pt/c1-47(2,3)33-26-38(44(51)39(27-33)48(4,5)6)46-50-43-34(17-12-18-41(43)53-46)36-22-32(40-24-31(19-20-49-40)28-13-8-7-9-14-28)23-37-35-21-29-15-10-11-16-30(29)25-42(35)52-45(36)37;/h7-21,23-27,51H,1-6H3;/q-1;.

What are the key properties of 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 886.93 g/mol, XLogP of 13.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[2-(4-phenyl-2-pyridinyl)-3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl]-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 164772158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).