2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

C49H43N2O2Pt- — CID 177110695

About 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum

2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (PubChem CID 177110695) has the molecular formula C49H43N2O2Pt- and a molecular weight of 886.97 g/mol. Its IUPAC name is 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• PubChem CID: 177110695
• Molecular Formula: C49H43N2O2Pt-
• Molecular Weight: 886.97 g/mol
• Exact Mass: 886.30
• IUPAC Name: 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
• SMILES: Cc1cc(C)c(-c2cc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc4cccnc34)[c-]c(-c3cccc4oc(-c5ccccc5O)nc34)c2)c(C)c1.[Pt]
• InChI: InChI=1S/C49H43N2O2.Pt/c1-28(2)38-15-10-16-39(29(3)4)46(38)37-23-33-13-12-20-50-47(33)42(27-37)35-24-34(25-36(26-35)45-31(6)21-30(5)22-32(45)7)40-17-11-19-44-48(40)51-49(53-44)41-14-8-9-18-43(41)52;/h8-23,25-29,52H,1-7H3;/q-1
• InChIKey: HYAALVVVHXUWQH-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.97
LogP ≤ 5	13.39
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-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The IUPAC name of 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum (CID 177110695) is 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum.

What is the SMILES notation for 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The canonical SMILES for 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is Cc1cc(C)c(-c2cc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc4cccnc34)[c-]c(-c3cccc4oc(-c5ccccc5O)nc34)c2)c(C)c1.[Pt].

What is the InChIKey of 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

The InChIKey is HYAALVVVHXUWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N2O2.Pt/c1-28(2)38-15-10-16-39(29(3)4)46(38)37-23-33-13-12-20-50-47(33)42(27-37)35-24-34(25-36(26-35)45-31(6)21-30(5)22-32(45)7)40-17-11-19-44-48(40)51-49(53-44)41-14-8-9-18-43(41)52;/h8-23,25-29,52H,1-7H3;/q-1;.

What are the key properties of 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum?

2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum has a molecular weight of 886.97 g/mol, XLogP of 13.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[6-[2,6-di(propan-2-yl)phenyl]quinolin-8-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).