14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene

C42H50BN4+ — CID 91590496

IUPAC14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene
SMILESCCC1(C(C)CC2N(C)c3ccccc3N2c2ccccc2C)C2=CC=CB(c3c(C)cccc3C)N2c2cccc[n+]2C1(C)CC
InChIInChI=1S/C42H50BN4/c1-9-41(7)42(10-2,33(6)29-39-44(8)35-23-13-14-24-36(35)46(39)34-22-12-11-19-30(34)3)37-25-18-27-43(40-31(4)20-17-21-32(40)5)47(37)38-26-15-16-28-45(38)41/h11-28,33,39H,9-10,29H2,1-8H3/q+1
InChIKeyWIPKUMZOGFNDKT-UHFFFAOYSA-N
MW621.70 g/mol
LogP8.77
Rot. Bonds7

About 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene

14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene (PubChem CID 91590496) has the molecular formula C42H50BN4+ and a molecular weight of 621.70 g/mol. Its IUPAC name is 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene.

Molecular Properties

Compound Name14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene
PubChem CID91590496
Molecular FormulaC42H50BN4+
Molecular Weight621.70 g/mol
Exact Mass621.41
IUPAC Name14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene
SMILESCCC1(C(C)CC2N(C)c3ccccc3N2c2ccccc2C)C2=CC=CB(c3c(C)cccc3C)N2c2cccc[n+]2C1(C)CC
InChIInChI=1S/C42H50BN4/c1-9-41(7)42(10-2,33(6)29-39-44(8)35-23-13-14-24-36(35)46(39)34-22-12-11-19-30(34)3)37-25-18-27-43(40-31(4)20-17-21-32(40)5)47(37)38-26-15-16-28-45(38)41/h11-28,33,39H,9-10,29H2,1-8H3/q+1
InChIKeyWIPKUMZOGFNDKT-UHFFFAOYSA-N
XLogP8.77
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene?
The IUPAC name of 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene (CID 91590496) is 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene.
What is the SMILES notation for 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene?
The canonical SMILES for 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene is CCC1(C(C)CC2N(C)c3ccccc3N2c2ccccc2C)C2=CC=CB(c3c(C)cccc3C)N2c2cccc[n+]2C1(C)CC.
What is the InChIKey of 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene?
The InChIKey is WIPKUMZOGFNDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50BN4/c1-9-41(7)42(10-2,33(6)29-39-44(8)35-23-13-14-24-36(35)46(39)34-22-12-11-19-30(34)3)37-25-18-27-43(40-31(4)20-17-21-32(40)5)47(37)38-26-15-16-28-45(38)41/h11-28,33,39H,9-10,29H2,1-8H3/q+1.
What are the key properties of 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene?
14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene has a molecular weight of 621.70 g/mol, XLogP of 8.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene is sourced from PubChem (CID 91590496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).