chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline

C35H32ClF3N2Pt — CID 59615520

About chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline

chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline (PubChem CID 59615520) has the molecular formula C35H32ClF3N2Pt and a molecular weight of 768.18 g/mol. Its IUPAC name is chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline.

Molecular Properties

• Compound Name: chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline
• PubChem CID: 59615520
• Molecular Formula: C35H32ClF3N2Pt
• Molecular Weight: 768.18 g/mol
• Exact Mass: 767.19
• IUPAC Name: chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline
• SMILES: CC(C)(C)c1cc(-c2cc(-c3[c-]ccc(C(F)(F)F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.Cl[Pt+]
• InChI: InChI=1S/C35H32F3N2.ClH.Pt/c1-33(2,3)28-15-25(16-29(20-28)34(4,5)6)26-18-30(23-12-9-13-27(14-23)35(36,37)38)40-32(19-26)31-17-22-10-7-8-11-24(22)21-39-31;;/h7-11,13-21H,1-6H3;1H;/q-1;;+2/p-1
• InChIKey: WDAMIEVTDGXBAH-UHFFFAOYSA-M
• XLogP: 10.73
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.18
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline?

The IUPAC name of chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline (CID 59615520) is chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline.

What is the SMILES notation for chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline?

The canonical SMILES for chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline is CC(C)(C)c1cc(-c2cc(-c3[c-]ccc(C(F)(F)F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.Cl[Pt+].

What is the InChIKey of chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline?

The InChIKey is WDAMIEVTDGXBAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H32F3N2.ClH.Pt/c1-33(2,3)28-15-25(16-29(20-28)34(4,5)6)26-18-30(23-12-9-13-27(14-23)35(36,37)38)40-32(19-26)31-17-22-10-7-8-11-24(22)21-39-31;;/h7-11,13-21H,1-6H3;1H;/q-1;;+2/p-1.

What are the key properties of chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline?

chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline has a molecular weight of 768.18 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59615520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).