5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

C13H9AlBrCl4N2PS — CID 134912514

IUPAC5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
SMILESBrc1ccc(-c2n[n+](-c3ccccc3)ps2)cc1.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C13H9BrN2PS.Al.4ClH/c14-11-8-6-10(7-9-11)13-15-16(17-18-13)12-4-2-1-3-5-12;;;;;/h1-9H;;4*1H/q+1;+3;;;;/p-4
InChIKeyVGMXUAQQGPWHQU-UHFFFAOYSA-J
MW504.97 g/mol
LogP6.81
Rot. Bonds2

About 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (PubChem CID 134912514) has the molecular formula C13H9AlBrCl4N2PS and a molecular weight of 504.97 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
PubChem CID134912514
Molecular FormulaC13H9AlBrCl4N2PS
Molecular Weight504.97 g/mol
Exact Mass501.80
IUPAC Name5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
SMILESBrc1ccc(-c2n[n+](-c3ccccc3)ps2)cc1.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C13H9BrN2PS.Al.4ClH/c14-11-8-6-10(7-9-11)13-15-16(17-18-13)12-4-2-1-3-5-12;;;;;/h1-9H;;4*1H/q+1;+3;;;;/p-4
InChIKeyVGMXUAQQGPWHQU-UHFFFAOYSA-J
XLogP6.81
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Bromophenyl)-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761695
5-Benzyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912482
3,5-Diphenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
CID 134912483
3,5-Diphenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 100943719
5-(4-Bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium
CID 100943721

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The IUPAC name of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (CID 134912514) is 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.
What is the SMILES notation for 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The canonical SMILES for 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is Brc1ccc(-c2n[n+](-c3ccccc3)ps2)cc1.Cl[Al-](Cl)(Cl)Cl.
What is the InChIKey of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
The InChIKey is VGMXUAQQGPWHQU-UHFFFAOYSA-J. The full InChI is InChI=1S/C13H9BrN2PS.Al.4ClH/c14-11-8-6-10(7-9-11)13-15-16(17-18-13)12-4-2-1-3-5-12;;;;;/h1-9H;;4*1H/q+1;+3;;;;/p-4.
What are the key properties of 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?
5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide has a molecular weight of 504.97 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is sourced from PubChem (CID 134912514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).