5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

C14H12AlCl4N2PS — CID 134912482

IUPAC5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
SMILESCl[Al-](Cl)(Cl)Cl.c1ccc(Cc2n[n+](-c3ccccc3)ps2)cc1
InChIInChI=1S/C14H12N2PS.Al.4ClH/c1-3-7-12(8-4-1)11-14-15-16(17-18-14)13-9-5-2-6-10-13;;;;;/h1-10H,11H2;;4*1H/q+1;+3;;;;/p-4
InChIKeyMRAQMWSMUZHNGV-UHFFFAOYSA-J
MW440.10 g/mol
LogP5.97
Rot. Bonds3

About 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (PubChem CID 134912482) has the molecular formula C14H12AlCl4N2PS and a molecular weight of 440.10 g/mol. Its IUPAC name is 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.

Molecular Properties

Compound Name5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
PubChem CID134912482
Molecular FormulaC14H12AlCl4N2PS
Molecular Weight440.10 g/mol
Exact Mass437.90
IUPAC Name5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
SMILESCl[Al-](Cl)(Cl)Cl.c1ccc(Cc2n[n+](-c3ccccc3)ps2)cc1
InChIInChI=1S/C14H12N2PS.Al.4ClH/c1-3-7-12(8-4-1)11-14-15-16(17-18-14)13-9-5-2-6-10-13;;;;;/h1-10H,11H2;;4*1H/q+1;+3;;;;/p-4
InChIKeyMRAQMWSMUZHNGV-UHFFFAOYSA-J
XLogP5.97
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.10
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Diphenyldithiadiazole 2-oxide
CID 142771214
5-Benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761690
5-Ethyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912325
3,5-Diphenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912483
5-(4-Bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912514
5-Benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 100943718
3,5-Diphenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 100943719

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The IUPAC name of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (CID 134912482) is 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.
What is the SMILES notation for 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The canonical SMILES for 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is Cl[Al-](Cl)(Cl)Cl.c1ccc(Cc2n[n+](-c3ccccc3)ps2)cc1.
What is the InChIKey of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The InChIKey is MRAQMWSMUZHNGV-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H12N2PS.Al.4ClH/c1-3-7-12(8-4-1)11-14-15-16(17-18-14)13-9-5-2-6-10-13;;;;;/h1-10H,11H2;;4*1H/q+1;+3;;;;/p-4.
What are the key properties of 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide has a molecular weight of 440.10 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is sourced from PubChem (CID 134912482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).