CID 139115223

C38H34Cl14N3P5 — CID 139115223

IUPAC—
SMILESClCCl.ClCCl.ClP(Cl)(=NP(Cl)(Cl)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[P-](Cl)(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C36H30Cl4N3P4.2CH2Cl2.Cl6P/c37-46(38,41-44(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)43-47(39,40)42-45(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*2-1-3;1-7(2,3,4,5)6/h1-30H;2*1H2;/q+1;;;-1
InChIKeyMXUUIPVUECMFKY-UHFFFAOYSA-N
MW1183.92 g/mol
LogP19.76
Rot. Bonds9

About CID 139115223

CID 139115223 (PubChem CID 139115223) has the molecular formula C38H34Cl14N3P5 and a molecular weight of 1183.92 g/mol.

Molecular Properties

Compound NameCID 139115223
PubChem CID139115223
Molecular FormulaC38H34Cl14N3P5
Molecular Weight1183.92 g/mol
Exact Mass1176.71
IUPAC Name—
SMILESClCCl.ClCCl.ClP(Cl)(=NP(Cl)(Cl)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[P-](Cl)(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C36H30Cl4N3P4.2CH2Cl2.Cl6P/c37-46(38,41-44(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)43-47(39,40)42-45(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*2-1-3;1-7(2,3,4,5)6/h1-30H;2*1H2;/q+1;;;-1
InChIKeyMXUUIPVUECMFKY-UHFFFAOYSA-N
XLogP19.76
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.92
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139115223?
The IUPAC name of CID 139115223 (CID 139115223) is not available.
What is the SMILES notation for CID 139115223?
The canonical SMILES for CID 139115223 is ClCCl.ClCCl.ClP(Cl)(=NP(Cl)(Cl)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[P-](Cl)(Cl)(Cl)(Cl)Cl.
What is the InChIKey of CID 139115223?
The InChIKey is MXUUIPVUECMFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl4N3P4.2CH2Cl2.Cl6P/c37-46(38,41-44(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)43-47(39,40)42-45(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*2-1-3;1-7(2,3,4,5)6/h1-30H;2*1H2;/q+1;;;-1.
What are the key properties of CID 139115223?
CID 139115223 has a molecular weight of 1183.92 g/mol, XLogP of 19.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139115223 is sourced from PubChem (CID 139115223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).