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

C31H33N3Pt — CID 164739846

IUPACtert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)
SMILESCC(C)(C)[N-]c1ccccc1/C(=N/Cc1[c-]c(-c2cc3ccccc3cn2)ccc1)C(C)(C)C.[Pt+2]
InChIInChI=1S/C31H33N3.Pt/c1-30(2,3)29(26-16-9-10-17-27(26)34-31(4,5)6)33-20-22-12-11-15-24(18-22)28-19-23-13-7-8-14-25(23)21-32-28;/h7-17,19,21H,20H2,1-6H3;/q-2;+2/b33-29-;
InChIKeyRYKDQTIUIDICEL-OXLLZDOVSA-N
MW642.70 g/mol
LogP8.54
Rot. Bonds5

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

tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) (PubChem CID 164739846) 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-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+).

Molecular Properties

Compound Nametert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)
PubChem CID164739846
Molecular FormulaC31H33N3Pt
Molecular Weight642.70 g/mol
Exact Mass642.23
IUPAC Nametert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)
SMILESCC(C)(C)[N-]c1ccccc1/C(=N/Cc1[c-]c(-c2cc3ccccc3cn2)ccc1)C(C)(C)C.[Pt+2]
InChIInChI=1S/C31H33N3.Pt/c1-30(2,3)29(26-16-9-10-17-27(26)34-31(4,5)6)33-20-22-12-11-15-24(18-22)28-19-23-13-7-8-14-25(23)21-32-28;/h7-17,19,21H,20H2,1-6H3;/q-2;+2/b33-29-;
InChIKeyRYKDQTIUIDICEL-OXLLZDOVSA-N
XLogP8.54
TPSA39.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-[2-[C-tert-butyl-N-[(1-phenylisoquinolin-3-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)
CID 164739866
3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463547
1-[3-(3-tert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]isoquinoline;platinum(2+)
CID 153428959
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
CID 118642270
platinum(2+);3-[3-[(3-pyridin-2-yl-2H-naphthalen-2-id-1-yl)oxy]benzene-2-id-1-yl]isoquinoline
CID 153428922
(3-isoquinolin-3-ylphenyl)-tripropylphosphanium
CID 59782045
3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
CID 155908966
1-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1-methylimidazol-2-yl]dibenzofuran-2-ol;platinum
CID 171420134
3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
CID 153463281
3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786479

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?
The IUPAC name of tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) (CID 164739846) is tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+).
What is the SMILES notation for tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?
The canonical SMILES for tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) is CC(C)(C)[N-]c1ccccc1/C(=N/Cc1[c-]c(-c2cc3ccccc3cn2)ccc1)C(C)(C)C.[Pt+2].
What is the InChIKey of tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?
The InChIKey is RYKDQTIUIDICEL-OXLLZDOVSA-N. The full InChI is InChI=1S/C31H33N3.Pt/c1-30(2,3)29(26-16-9-10-17-27(26)34-31(4,5)6)33-20-22-12-11-15-24(18-22)28-19-23-13-7-8-14-25(23)21-32-28;/h7-17,19,21H,20H2,1-6H3;/q-2;+2/b33-29-;.
What are the key properties of tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+)?
tert-butyl-[2-[C-tert-butyl-N-[(3-isoquinolin-3-ylbenzene-2-id-1-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-[(3-isoquinolin-3-ylbenzene-2-id-1-yl)methyl]carbonimidoyl]phenyl]azanide;platinum(2+) is sourced from PubChem (CID 164739846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).