4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

C39H40N3O2Pt- — CID 177110994

About 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110994) has the molecular formula C39H40N3O2Pt- and a molecular weight of 777.85 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110994
• Molecular Formula: C39H40N3O2Pt-
• Molecular Weight: 777.85 g/mol
• Exact Mass: 777.28
• IUPAC Name: 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: CC(C)(C)c1ccc(O)c(-c2nc3c(-c4[c-]c(-c5ccnc6c(C(C)(C)C)ccnc56)ccc4)cc(C(C)(C)C)cc3o2)c1.[Pt]
• InChI: InChI=1S/C39H40N3O2.Pt/c1-37(2,3)25-13-14-31(43)29(20-25)36-42-33-28(21-26(38(4,5)6)22-32(33)44-36)24-12-10-11-23(19-24)27-15-17-41-35-30(39(7,8)9)16-18-40-34(27)35;/h10-18,20-22,43H,1-9H3;/q-1
• InChIKey: QPVJLTLXIVGZQF-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 72.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.85
LogP ≤ 5	10.17
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 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110994) is 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

What is the SMILES notation for 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The canonical SMILES for 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is CC(C)(C)c1ccc(O)c(-c2nc3c(-c4[c-]c(-c5ccnc6c(C(C)(C)C)ccnc56)ccc4)cc(C(C)(C)C)cc3o2)c1.[Pt].

What is the InChIKey of 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The InChIKey is QPVJLTLXIVGZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N3O2.Pt/c1-37(2,3)25-13-14-31(43)29(20-25)36-42-33-28(21-26(38(4,5)6)22-32(33)44-36)24-12-10-11-23(19-24)27-15-17-41-35-30(39(7,8)9)16-18-40-34(27)35;/h10-18,20-22,43H,1-9H3;/q-1;.

What are the key properties of 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 777.85 g/mol, XLogP of 10.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).