tetrakis(3-chloro-4-methylphenyl)boranuide

C28H24BCl4- — CID 140736075

IUPACtetrakis(3-chloro-4-methylphenyl)boranuide
SMILESCc1ccc([B-](c2ccc(C)c(Cl)c2)(c2ccc(C)c(Cl)c2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H24BCl4/c1-17-5-9-21(13-25(17)30)29(22-10-6-18(2)26(31)14-22,23-11-7-19(3)27(32)15-23)24-12-8-20(4)28(33)16-24/h5-16H,1-4H3/q-1
InChIKeyALTHXXGGNGTOKK-UHFFFAOYSA-N
MW513.12 g/mol
LogP6.91
Rot. Bonds4

About tetrakis(3-chloro-4-methylphenyl)boranuide

tetrakis(3-chloro-4-methylphenyl)boranuide (PubChem CID 140736075) has the molecular formula C28H24BCl4- and a molecular weight of 513.12 g/mol. Its IUPAC name is tetrakis(3-chloro-4-methylphenyl)boranuide.

Molecular Properties

Compound Nametetrakis(3-chloro-4-methylphenyl)boranuide
PubChem CID140736075
Molecular FormulaC28H24BCl4-
Molecular Weight513.12 g/mol
Exact Mass511.07
IUPAC Nametetrakis(3-chloro-4-methylphenyl)boranuide
SMILESCc1ccc([B-](c2ccc(C)c(Cl)c2)(c2ccc(C)c(Cl)c2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H24BCl4/c1-17-5-9-21(13-25(17)30)29(22-10-6-18(2)26(31)14-22,23-11-7-19(3)27(32)15-23)24-12-8-20(4)28(33)16-24/h5-16H,1-4H3/q-1
InChIKeyALTHXXGGNGTOKK-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.12
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

lithium (3-chloro-4-methylphenyl)azanide
CID 101026876
3-chloro-4-methylphenol
CID 14853
(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
CID 176748771
(3-chloro-4-methylphenyl)-dimethylborane
CID 58436961
2-chloro-4-[(3-chloro-4-methylphenyl)methyl]-1-methylbenzene;ethane
CID 144609409
(3-chloro-4-methylphenyl)-dimethylsilanylium
CID 100925485
3-chloro-N,N,4-trimethylaniline
CID 12637287
2-chloro-4-methoxy-1-methylbenzene
CID 6951757
1-(3-chloro-4-methylphenyl)cyclopropan-1-ol
CID 63195490
1,5-dichloro-2,4-dimethylbenzene
CID 4174838
3-chloro-4-methylbenzenediazonium tetrafluoroborate
CID 82973633
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106818229

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-chloro-4-methylphenyl)boranuide?
The IUPAC name of tetrakis(3-chloro-4-methylphenyl)boranuide (CID 140736075) is tetrakis(3-chloro-4-methylphenyl)boranuide.
What is the SMILES notation for tetrakis(3-chloro-4-methylphenyl)boranuide?
The canonical SMILES for tetrakis(3-chloro-4-methylphenyl)boranuide is Cc1ccc([B-](c2ccc(C)c(Cl)c2)(c2ccc(C)c(Cl)c2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of tetrakis(3-chloro-4-methylphenyl)boranuide?
The InChIKey is ALTHXXGGNGTOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BCl4/c1-17-5-9-21(13-25(17)30)29(22-10-6-18(2)26(31)14-22,23-11-7-19(3)27(32)15-23)24-12-8-20(4)28(33)16-24/h5-16H,1-4H3/q-1.
What are the key properties of tetrakis(3-chloro-4-methylphenyl)boranuide?
tetrakis(3-chloro-4-methylphenyl)boranuide has a molecular weight of 513.12 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-chloro-4-methylphenyl)boranuide is sourced from PubChem (CID 140736075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).