2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium

C37H38B2N+ — CID 153276394

IUPAC2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2cc3c(cc2C)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)[n+](C)cc1C
InChIInChI=1S/C37H38B2N/c1-23-13-11-14-24(2)36(23)38-31-17-9-10-18-32(31)39(37-25(3)15-12-16-26(37)4)34-21-30(28(6)19-33(34)38)35-20-27(5)29(7)22-40(35)8/h9-22H,1-8H3/q+1
InChIKeyPUVCMWIVSHLQIB-UHFFFAOYSA-N
MW518.34 g/mol
LogP3.68
Rot. Bonds3

About 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium

2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium (PubChem CID 153276394) has the molecular formula C37H38B2N+ and a molecular weight of 518.34 g/mol. Its IUPAC name is 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
PubChem CID153276394
Molecular FormulaC37H38B2N+
Molecular Weight518.34 g/mol
Exact Mass518.32
IUPAC Name2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2cc3c(cc2C)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)[n+](C)cc1C
InChIInChI=1S/C37H38B2N/c1-23-13-11-14-24(2)36(23)38-31-17-9-10-18-32(31)39(37-25(3)15-12-16-26(37)4)34-21-30(28(6)19-33(34)38)35-20-27(5)29(7)22-40(35)8/h9-22H,1-8H3/q+1
InChIKeyPUVCMWIVSHLQIB-UHFFFAOYSA-N
XLogP3.68
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-[10-(2,6-dimethylphenyl)-5-(2,6-dimethyl-4-phenylphenyl)-1-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276432
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-d]pyrimidine
CID 157285672
8-[4-[5,10-bis[2-methyl-6-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)boranthren-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-c]pyridine
CID 159022523
1-[10-[2,6-bis(trideuteriomethyl)phenyl]-3-methyl-5-[2-methyl-6-(trideuteriomethyl)phenyl]boranthren-2-yl]-2-methylpyrazol-2-ium
CID 159556617
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[3-methyl-5-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]-10-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]boranthren-2-yl]pyridin-1-ium
CID 158895463
3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine
CID 157152873
3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
CID 149058186
1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 160748042
1,3,5-trimethyl-2-(2-methylphenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)pyridin-1-ium
CID 140944348
1,4,5-trimethyl-2-(1-methyl-9H-fluoren-2-yl)pyridin-1-ium
CID 162171780
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912

Frequently Asked Questions

What is the IUPAC name of 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?
The IUPAC name of 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium (CID 153276394) is 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium.
What is the SMILES notation for 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?
The canonical SMILES for 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2cc3c(cc2C)B(c2c(C)cccc2C)c2ccccc2B3c2c(C)cccc2C)[n+](C)cc1C.
What is the InChIKey of 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?
The InChIKey is PUVCMWIVSHLQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38B2N/c1-23-13-11-14-24(2)36(23)38-31-17-9-10-18-32(31)39(37-25(3)15-12-16-26(37)4)34-21-30(28(6)19-33(34)38)35-20-27(5)29(7)22-40(35)8/h9-22H,1-8H3/q+1.
What are the key properties of 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium?
2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium has a molecular weight of 518.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 153276394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).