4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)

C32H40BN3O2Pt+2 — CID 86274639

IUPAC4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)
SMILESCC(=O)CC(C)O.Cc1cc(C)c(B(c2ccc(-c3cn(C)nn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Pt+2]
InChIInChI=1S/C27H30BN3.C5H10O2.Pt/c1-17-12-19(3)26(20(4)13-17)28(27-21(5)14-18(2)15-22(27)6)24-10-8-23(9-11-24)25-16-31(7)30-29-25;1-4(6)3-5(2)7;/h8-16H,1-7H3;4,6H,3H2,1-2H3;/q;;+2
InChIKeyIUBSMTRAYLLRHT-UHFFFAOYSA-N
MW704.58 g/mol
LogP4.19
Rot. Bonds6

About 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)

4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+) (PubChem CID 86274639) has the molecular formula C32H40BN3O2Pt+2 and a molecular weight of 704.58 g/mol. Its IUPAC name is 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+).

Molecular Properties

Compound Name4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)
PubChem CID86274639
Molecular FormulaC32H40BN3O2Pt+2
Molecular Weight704.58 g/mol
Exact Mass704.29
IUPAC Name4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)
SMILESCC(=O)CC(C)O.Cc1cc(C)c(B(c2ccc(-c3cn(C)nn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Pt+2]
InChIInChI=1S/C27H30BN3.C5H10O2.Pt/c1-17-12-19(3)26(20(4)13-17)28(27-21(5)14-18(2)15-22(27)6)24-10-8-23(9-11-24)25-16-31(7)30-29-25;1-4(6)3-5(2)7;/h8-16H,1-7H3;4,6H,3H2,1-2H3;/q;;+2
InChIKeyIUBSMTRAYLLRHT-UHFFFAOYSA-N
XLogP4.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 86273447
1-methyl-4-phenyltriazole
CID 11309663
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
bis(4-methylphenyl)-(2,4,6-trimethylphenyl)borane;2,5-bis(5-methyl-2-pyridinyl)-1,3,4-oxadiazole;3-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4,5-dimethyl-1,2,4-triazole;4-methyl-3,5-bis(4-methylphenyl)-1,2,4-triazole;4-methyl-3-[4-[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-5-(4-methylphenyl)-1,2,4-triazole;2-methyl-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole;2-(4-methylphenyl)-5-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole;tris(2,4-dimethylphenyl)borane;tris(4-methylphenyl)borane;tris(2,4,6-trimethylphenyl)borane
CID 158459729
methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate
CID 118468130
(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol
CID 149380075
4-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]butan-2-one
CID 59290487
4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 151923442
4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
CID 82369930
4-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thiophen-3-amine
CID 141193568
3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one
CID 164936251
1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one
CID 153255415

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)?
The IUPAC name of 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+) (CID 86274639) is 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+).
What is the SMILES notation for 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)?
The canonical SMILES for 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+) is CC(=O)CC(C)O.Cc1cc(C)c(B(c2ccc(-c3cn(C)nn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Pt+2].
What is the InChIKey of 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)?
The InChIKey is IUBSMTRAYLLRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN3.C5H10O2.Pt/c1-17-12-19(3)26(20(4)13-17)28(27-21(5)14-18(2)15-22(27)6)24-10-8-23(9-11-24)25-16-31(7)30-29-25;1-4(6)3-5(2)7;/h8-16H,1-7H3;4,6H,3H2,1-2H3;/q;;+2.
What are the key properties of 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)?
4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+) has a molecular weight of 704.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+) is sourced from PubChem (CID 86274639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).