triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride

C30H30Cl2N3O2P — CID 173289234

IUPACtriphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride
SMILESCl.Cl.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H13N3O2.2ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;;/h1-15H;7H,1-6H2;2*1H
InChIKeyCPFMPDZLZQVHFY-UHFFFAOYSA-N
MW566.47 g/mol
LogP3.47
Rot. Bonds6

About triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride

triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride (PubChem CID 173289234) has the molecular formula C30H30Cl2N3O2P and a molecular weight of 566.47 g/mol. Its IUPAC name is triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride.

Molecular Properties

Compound Nametriphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride
PubChem CID173289234
Molecular FormulaC30H30Cl2N3O2P
Molecular Weight566.47 g/mol
Exact Mass565.15
IUPAC Nametriphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride
SMILESCl.Cl.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H13N3O2.2ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;;/h1-15H;7H,1-6H2;2*1H
InChIKeyCPFMPDZLZQVHFY-UHFFFAOYSA-N
XLogP3.47
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride?
The IUPAC name of triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride (CID 173289234) is triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride.
What is the SMILES notation for triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride?
The canonical SMILES for triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride is Cl.Cl.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride?
The InChIKey is CPFMPDZLZQVHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C12H13N3O2.2ClH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;;/h1-15H;7H,1-6H2;2*1H.
What are the key properties of triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride?
triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride has a molecular weight of 566.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylphosphane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;dihydrochloride is sourced from PubChem (CID 173289234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).