tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)

C31H33N3Pt — CID 164739866

About tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)

tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) (PubChem CID 164739866) has the molecular formula C31H33N3Pt and a molecular weight of 642.70 g/mol. Its IUPAC name is tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+).

Molecular Properties

• Compound Name: tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)
• PubChem CID: 164739866
• Molecular Formula: C31H33N3Pt
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.23
• IUPAC Name: tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)
• SMILES: CC(C)(C)[N-]c1ccccc1/C(=N/Cc1cc2ccccc2c(-c2[c-]cccc2)n1)C(C)(C)C.[Pt+2]
• InChI: InChI=1S/C31H33N3.Pt/c1-30(2,3)29(26-18-12-13-19-27(26)34-31(4,5)6)32-21-24-20-23-16-10-11-17-25(23)28(33-24)22-14-8-7-9-15-22;/h7-14,16-20H,21H2,1-6H3;/q-2;+2/b32-29-
• InChIKey: KZLNJZMMOXFXEL-ILHCEFDCSA-N
• XLogP: 8.54
• TPSA: 39.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?

The IUPAC name of tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) (CID 164739866) is tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+).

What is the SMILES notation for tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?

The canonical SMILES for tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) is CC(C)(C)[N-]c1ccccc1/C(=N/Cc1cc2ccccc2c(-c2[c-]cccc2)n1)C(C)(C)C.[Pt+2].

What is the InChIKey of tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?

The InChIKey is KZLNJZMMOXFXEL-ILHCEFDCSA-N. The full InChI is InChI=1S/C31H33N3.Pt/c1-30(2,3)29(26-18-12-13-19-27(26)34-31(4,5)6)32-21-24-20-23-16-10-11-17-25(23)28(33-24)22-14-8-7-9-15-22;/h7-14,16-20H,21H2,1-6H3;/q-2;+2/b32-29-;.

What are the key properties of tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?

tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) has a molecular weight of 642.70 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) is sourced from PubChem (CID 164739866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).