(2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)

C32H41BN2O2Pt — CID 86272738

IUPAC(2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)
SMILESCC([O-])CC(C)[O-].Cc1cc(C)c(B(c2ccc(N3C=CN(C)C3)cc2)c2c(C)cccc2C)c(C)c1.[Pt+2]
InChIInChI=1S/C27H31BN2.C5H10O2.Pt/c1-19-16-22(4)27(23(5)17-19)28(26-20(2)8-7-9-21(26)3)24-10-12-25(13-11-24)30-15-14-29(6)18-30;1-4(6)3-5(2)7;/h7-17H,18H2,1-6H3;4-5H,3H2,1-2H3;/q;-2;+2
InChIKeyFNNZJMOCKLVLKT-UHFFFAOYSA-N
MW691.58 g/mol
LogP2.80
Rot. Bonds6

About (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)

(2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+) (PubChem CID 86272738) has the molecular formula C32H41BN2O2Pt and a molecular weight of 691.58 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+).

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)
PubChem CID86272738
Molecular FormulaC32H41BN2O2Pt
Molecular Weight691.58 g/mol
Exact Mass691.29
IUPAC Name(2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)
SMILESCC([O-])CC(C)[O-].Cc1cc(C)c(B(c2ccc(N3C=CN(C)C3)cc2)c2c(C)cccc2C)c(C)c1.[Pt+2]
InChIInChI=1S/C27H31BN2.C5H10O2.Pt/c1-19-16-22(4)27(23(5)17-19)28(26-20(2)8-7-9-21(26)3)24-10-12-25(13-11-24)30-15-14-29(6)18-30;1-4(6)3-5(2)7;/h7-17H,18H2,1-6H3;4-5H,3H2,1-2H3;/q;-2;+2
InChIKeyFNNZJMOCKLVLKT-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.58
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-2H-imidazole
CID 102428544
[4-(3-methyl-2H-imidazol-1-yl)phenyl]methanamine
CID 71122963
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
2-(3-methyl-2H-imidazol-1-yl)-11-[3-(3-methyl-2H-imidazol-1-yl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine
CID 140683337
[7-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)triphenylen-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 145009381
bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane
CID 54284397
1-methyl-3-[3-(3-methyl-4,5-dihydroimidazol-1-ium-5-id-1-yl)phenyl]-2H-imidazole
CID 59500315
1-[1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrrol-2-yl]-3-methyl-2H-imidazole
CID 134386784
[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 123559621
ethane;4-(3-methyl-2H-imidazol-1-yl)benzonitrile
CID 143554024
4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)
CID 86274639
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)?
The IUPAC name of (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+) (CID 86272738) is (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+).
What is the SMILES notation for (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)?
The canonical SMILES for (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+) is CC([O-])CC(C)[O-].Cc1cc(C)c(B(c2ccc(N3C=CN(C)C3)cc2)c2c(C)cccc2C)c(C)c1.[Pt+2].
What is the InChIKey of (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)?
The InChIKey is FNNZJMOCKLVLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BN2.C5H10O2.Pt/c1-19-16-22(4)27(23(5)17-19)28(26-20(2)8-7-9-21(26)3)24-10-12-25(13-11-24)30-15-14-29(6)18-30;1-4(6)3-5(2)7;/h7-17H,18H2,1-6H3;4-5H,3H2,1-2H3;/q;-2;+2.
What are the key properties of (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+)?
(2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+) has a molecular weight of 691.58 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-(2,4,6-trimethylphenyl)borane;pentane-2,4-diolate;platinum(2+) is sourced from PubChem (CID 86272738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).