chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane

C27H45ClN6PZn+ — CID 5248663

IUPACchlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane
SMILESCC(C)c1nc(P(c2nc(C(C)C)c(C(C)C)[nH]2)c2nc(C(C)C)c(C(C)C)[nH]2)[nH]c1C(C)C.Cl[Zn+]
InChIInChI=1S/C27H45N6P.ClH.Zn/c1-13(2)19-20(14(3)4)29-25(28-19)34(26-30-21(15(5)6)22(31-26)16(7)8)27-32-23(17(9)10)24(33-27)18(11)12;;/h13-18H,1-12H3,(H,28,29)(H,30,31)(H,32,33);1H;/q;;+2/p-1
InChIKeySUEPKDFSNYWICV-UHFFFAOYSA-M
MW585.52 g/mol
LogP7.04
Rot. Bonds9

About chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane

chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane (PubChem CID 5248663) has the molecular formula C27H45ClN6PZn+ and a molecular weight of 585.52 g/mol. Its IUPAC name is chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane.

Molecular Properties

Compound Namechlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane
PubChem CID5248663
Molecular FormulaC27H45ClN6PZn+
Molecular Weight585.52 g/mol
Exact Mass583.24
IUPAC Namechlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane
SMILESCC(C)c1nc(P(c2nc(C(C)C)c(C(C)C)[nH]2)c2nc(C(C)C)c(C(C)C)[nH]2)[nH]c1C(C)C.Cl[Zn+]
InChIInChI=1S/C27H45N6P.ClH.Zn/c1-13(2)19-20(14(3)4)29-25(28-19)34(26-30-21(15(5)6)22(31-26)16(7)8)27-32-23(17(9)10)24(33-27)18(11)12;;/h13-18H,1-12H3,(H,28,29)(H,30,31)(H,32,33);1H;/q;;+2/p-1
InChIKeySUEPKDFSNYWICV-UHFFFAOYSA-M
XLogP7.04
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane?
The IUPAC name of chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane (CID 5248663) is chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane.
What is the SMILES notation for chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane?
The canonical SMILES for chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane is CC(C)c1nc(P(c2nc(C(C)C)c(C(C)C)[nH]2)c2nc(C(C)C)c(C(C)C)[nH]2)[nH]c1C(C)C.Cl[Zn+].
What is the InChIKey of chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane?
The InChIKey is SUEPKDFSNYWICV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H45N6P.ClH.Zn/c1-13(2)19-20(14(3)4)29-25(28-19)34(26-30-21(15(5)6)22(31-26)16(7)8)27-32-23(17(9)10)24(33-27)18(11)12;;/h13-18H,1-12H3,(H,28,29)(H,30,31)(H,32,33);1H;/q;;+2/p-1.
What are the key properties of chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane?
chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane has a molecular weight of 585.52 g/mol, XLogP of 7.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);tris[4,5-di(propan-2-yl)-1H-imidazol-2-yl]phosphane is sourced from PubChem (CID 5248663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).