bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide

C39H48B2Cl2N2 — CID 135074188

IUPACbis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)[B-](Cl)(Cl)C2=[N+](c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C39H48B2Cl2N2/c1-23-15-27(5)35(28(6)16-23)40(36-29(7)17-24(2)18-30(36)8)41(42,43)39-44(37-31(9)19-25(3)20-32(37)10)13-14-45(39)38-33(11)21-26(4)22-34(38)12/h15-22H,13-14H2,1-12H3
InChIKeyMSTKTVGRTDDLSI-UHFFFAOYSA-N
MW637.36 g/mol
LogP8.80
Rot. Bonds6

About bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide

bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide (PubChem CID 135074188) has the molecular formula C39H48B2Cl2N2 and a molecular weight of 637.36 g/mol. Its IUPAC name is bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide.

Molecular Properties

Compound Namebis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide
PubChem CID135074188
Molecular FormulaC39H48B2Cl2N2
Molecular Weight637.36 g/mol
Exact Mass636.34
IUPAC Namebis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)[B-](Cl)(Cl)C2=[N+](c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C39H48B2Cl2N2/c1-23-15-27(5)35(28(6)16-23)40(36-29(7)17-24(2)18-30(36)8)41(42,43)39-44(37-31(9)19-25(3)20-32(37)10)13-14-45(39)38-33(11)21-26(4)22-34(38)12/h15-22H,13-14H2,1-12H3
InChIKeyMSTKTVGRTDDLSI-UHFFFAOYSA-N
XLogP8.80
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.36
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
CID 102142824
2-chloro-1-(2-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
CID 122646856
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107
1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine;vanadium
CID 175973567
1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium
CID 90437975
triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide
CID 177487981
silver;1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-ide;chloride
CID 139105916
Dr Athanasia Dervisi
CID 25017163
2-methyl-4-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007407
1-(2,4,6-trimethylphenyl)-2,5-dihydropyrrole
CID 171371589
4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
CID 139175317
benzylidene-dichloro-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-ylidene]ruthenium
CID 11297506

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide?
The IUPAC name of bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide (CID 135074188) is bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide.
What is the SMILES notation for bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide?
The canonical SMILES for bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)[B-](Cl)(Cl)C2=[N+](c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide?
The InChIKey is MSTKTVGRTDDLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48B2Cl2N2/c1-23-15-27(5)35(28(6)16-23)40(36-29(7)17-24(2)18-30(36)8)41(42,43)39-44(37-31(9)19-25(3)20-32(37)10)13-14-45(39)38-33(11)21-26(4)22-34(38)12/h15-22H,13-14H2,1-12H3.
What are the key properties of bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide?
bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide has a molecular weight of 637.36 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide is sourced from PubChem (CID 135074188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).