(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide

C25H29BCl- — CID 176748771

IUPAC(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
SMILESCCCCCC[B-](c1ccccc1)(c1ccccc1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H29BCl/c1-3-4-5-12-19-26(22-13-8-6-9-14-22,23-15-10-7-11-16-23)24-18-17-21(2)25(27)20-24/h6-11,13-18,20H,3-5,12,19H2,1-2H3/q-1
InChIKeyHJQLZPWQCHPGOS-UHFFFAOYSA-N
MW375.77 g/mol
LogP5.70
Rot. Bonds8

About (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide

(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide (PubChem CID 176748771) has the molecular formula C25H29BCl- and a molecular weight of 375.77 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
PubChem CID176748771
Molecular FormulaC25H29BCl-
Molecular Weight375.77 g/mol
Exact Mass375.21
IUPAC Name(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
SMILESCCCCCC[B-](c1ccccc1)(c1ccccc1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H29BCl/c1-3-4-5-12-19-26(22-13-8-6-9-14-22,23-15-10-7-11-16-23)24-18-17-21(2)25(27)20-24/h6-11,13-18,20H,3-5,12,19H2,1-2H3/q-1
InChIKeyHJQLZPWQCHPGOS-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.77
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide
CID 174115549
benzyl-hexadecyl-dimethylazanium;tetrabutylazanium;bis(tris(3-chloro-4-methylphenyl)-dodecylboranuide)
CID 160761607
(3-fluorophenyl)-hexyl-diphenylboranuide
CID 176748764
lithium butyl(triphenyl)boranuide
CID 23668465
butyl-tris(3-methylphenyl)boranuide
CID 139835830
tris(4-methoxyphenyl)-octylboranuide
CID 18400265
butyl(triphenyl)boranuide;diphenyliodanium
CID 10962913
butyl-tris(4-methylphenyl)boranuide
CID 18400281
tetrakis(3-chloro-4-methylphenyl)boranuide
CID 140736075
magnesium bis(butyl(trinaphthalen-2-yl)boranuide)
CID 19598559
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
butyl-[4-(N-phenylanilino)phenyl]-bis(2,4,6-trimethylphenyl)boranuide
CID 23591308

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide?
The IUPAC name of (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide (CID 176748771) is (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide.
What is the SMILES notation for (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide?
The canonical SMILES for (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide is CCCCCC[B-](c1ccccc1)(c1ccccc1)c1ccc(C)c(Cl)c1.
What is the InChIKey of (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide?
The InChIKey is HJQLZPWQCHPGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BCl/c1-3-4-5-12-19-26(22-13-8-6-9-14-22,23-15-10-7-11-16-23)24-18-17-21(2)25(27)20-24/h6-11,13-18,20H,3-5,12,19H2,1-2H3/q-1.
What are the key properties of (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide?
(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide has a molecular weight of 375.77 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-hexyl-diphenylboranuide is sourced from PubChem (CID 176748771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).