(1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine

C16H23I2N3Pt — CID 87352303

IUPAC(1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine
SMILESCc1ccc(CN(I)I)cc1.Cn1ccn(C(C)(C)C)c1=[Pt]
InChIInChI=1S/C8H9I2N.C8H14N2.Pt/c1-7-2-4-8(5-3-7)6-11(9)10;1-8(2,3)10-6-5-9(4)7-10;/h2-5H,6H2,1H3;5-6H,1-4H3;
InChIKeyOOFONATXMGMSAT-UHFFFAOYSA-N
MW706.27 g/mol
LogP5.16
Rot. Bonds2

About (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine

(1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine (PubChem CID 87352303) has the molecular formula C16H23I2N3Pt and a molecular weight of 706.27 g/mol. Its IUPAC name is (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine.

Molecular Properties

Compound Name(1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine
PubChem CID87352303
Molecular FormulaC16H23I2N3Pt
Molecular Weight706.27 g/mol
Exact Mass705.96
IUPAC Name(1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine
SMILESCc1ccc(CN(I)I)cc1.Cn1ccn(C(C)(C)C)c1=[Pt]
InChIInChI=1S/C8H9I2N.C8H14N2.Pt/c1-7-2-4-8(5-3-7)6-11(9)10;1-8(2,3)10-6-5-9(4)7-10;/h2-5H,6H2,1H3;5-6H,1-4H3;
InChIKeyOOFONATXMGMSAT-UHFFFAOYSA-N
XLogP5.16
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.27
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine?
The IUPAC name of (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine (CID 87352303) is (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine.
What is the SMILES notation for (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine?
The canonical SMILES for (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine is Cc1ccc(CN(I)I)cc1.Cn1ccn(C(C)(C)C)c1=[Pt].
What is the InChIKey of (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine?
The InChIKey is OOFONATXMGMSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9I2N.C8H14N2.Pt/c1-7-2-4-8(5-3-7)6-11(9)10;1-8(2,3)10-6-5-9(4)7-10;/h2-5H,6H2,1H3;5-6H,1-4H3;.
What are the key properties of (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine?
(1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine has a molecular weight of 706.27 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methylimidazol-2-ylidene)platinum;N,N-diiodo-1-(4-methylphenyl)methanamine is sourced from PubChem (CID 87352303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).