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

C42H31N2O2Pt- — CID 177110335

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

2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110335) has the molecular formula C42H31N2O2Pt- and a molecular weight of 790.80 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110335
• Molecular Formula: C42H31N2O2Pt-
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.20
• IUPAC Name: 2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cccc4ccccc34)cc3cccnc23)[c-]c(-c2cccc3oc(-c4ccccc4O)nc23)c1.[Pt]
• InChI: InChI=1S/C42H31N2O2.Pt/c1-42(2,3)31-23-28(34-17-9-19-38-40(34)44-41(46-38)35-15-6-7-18-37(35)45)22-29(24-31)36-25-30(21-27-13-10-20-43-39(27)36)33-16-8-12-26-11-4-5-14-32(26)33;/h4-21,23-25,45H,1-3H3;/q-1
• InChIKey: WWXBMNRYFQBPDE-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.80
LogP ≤ 5	11.00
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-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110335) is 2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2cc(-c3cccc4ccccc34)cc3cccnc23)[c-]c(-c2cccc3oc(-c4ccccc4O)nc23)c1.[Pt].

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

The InChIKey is WWXBMNRYFQBPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N2O2.Pt/c1-42(2,3)31-23-28(34-17-9-19-38-40(34)44-41(46-38)35-15-6-7-18-37(35)45)22-29(24-31)36-25-30(21-27-13-10-20-43-39(27)36)33-16-8-12-26-11-4-5-14-32(26)33;/h4-21,23-25,45H,1-3H3;/q-1;.

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

2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 790.80 g/mol, XLogP of 11.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).