N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum

C17H18F3I2N5O2Pt — CID 87352178

IUPACN,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum
SMILESCn1c(=O)c2c(n(C)c1=O)n(C)c(=[Pt])n2C.FC(F)(F)c1ccc(CN(I)I)cc1
InChIInChI=1S/C9H12N4O2.C8H6F3I2N.Pt/c1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;9-8(10,11)7-3-1-6(2-4-7)5-14(12)13;/h1-4H3;1-4H,5H2;
InChIKeyUQAFATDSPNOZIZ-UHFFFAOYSA-N
MW830.24 g/mol
LogP3.20
Rot. Bonds2

About N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum

N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum (PubChem CID 87352178) has the molecular formula C17H18F3I2N5O2Pt and a molecular weight of 830.24 g/mol. Its IUPAC name is N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum.

Molecular Properties

Compound NameN,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum
PubChem CID87352178
Molecular FormulaC17H18F3I2N5O2Pt
Molecular Weight830.24 g/mol
Exact Mass829.91
IUPAC NameN,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum
SMILESCn1c(=O)c2c(n(C)c1=O)n(C)c(=[Pt])n2C.FC(F)(F)c1ccc(CN(I)I)cc1
InChIInChI=1S/C9H12N4O2.C8H6F3I2N.Pt/c1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;9-8(10,11)7-3-1-6(2-4-7)5-14(12)13;/h1-4H3;1-4H,5H2;
InChIKeyUQAFATDSPNOZIZ-UHFFFAOYSA-N
XLogP3.20
TPSA57.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum?
The IUPAC name of N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum (CID 87352178) is N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum.
What is the SMILES notation for N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum?
The canonical SMILES for N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum is Cn1c(=O)c2c(n(C)c1=O)n(C)c(=[Pt])n2C.FC(F)(F)c1ccc(CN(I)I)cc1.
What is the InChIKey of N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum?
The InChIKey is UQAFATDSPNOZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2.C8H6F3I2N.Pt/c1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;9-8(10,11)7-3-1-6(2-4-7)5-14(12)13;/h1-4H3;1-4H,5H2;.
What are the key properties of N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum?
N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum has a molecular weight of 830.24 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum is sourced from PubChem (CID 87352178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).