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

C40H41N2O2Pt- — CID 177110116

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

4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110116) has the molecular formula C40H41N2O2Pt- and a molecular weight of 776.86 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110116
• Molecular Formula: C40H41N2O2Pt-
• Molecular Weight: 776.86 g/mol
• Exact Mass: 776.28
• IUPAC Name: 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: Cc1ccnc2c(-c3[c-]c(-c4cc(C(C)C)cc5oc(-c6cc(C(C)(C)C)ccc6O)nc45)ccc3)cc(C(C)(C)C)cc12.[Pt]
• InChI: InChI=1S/C40H41N2O2.Pt/c1-23(2)27-18-31(37-35(19-27)44-38(42-37)33-20-28(39(4,5)6)13-14-34(33)43)25-11-10-12-26(17-25)32-22-29(40(7,8)9)21-30-24(3)15-16-41-36(30)32;/h10-16,18-23,43H,1-9H3;/q-1
• InChIKey: LDKCLGJHTHEGIJ-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.86
LogP ≤ 5	10.91
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 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110116) is 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum is Cc1ccnc2c(-c3[c-]c(-c4cc(C(C)C)cc5oc(-c6cc(C(C)(C)C)ccc6O)nc45)ccc3)cc(C(C)(C)C)cc12.[Pt].

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

The InChIKey is LDKCLGJHTHEGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N2O2.Pt/c1-23(2)27-18-31(37-35(19-27)44-38(42-37)33-20-28(39(4,5)6)13-14-34(33)43)25-11-10-12-26(17-25)32-22-29(40(7,8)9)21-30-24(3)15-16-41-36(30)32;/h10-16,18-23,43H,1-9H3;/q-1;.

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

4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 776.86 g/mol, XLogP of 10.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).