dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene

C38H46Cl2O2W — CID 134898789

IUPACdichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.Cl[W]Cl
InChIInChI=1S/C14H10.2C12H18O.2ClH.W/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h1-10H;2*5-9,13H,1-4H3;2*1H;/q;;;;;+2/p-2
InChIKeyKFKOIKYKFNOJLX-UHFFFAOYSA-L
MW789.53 g/mol
LogP11.74
Rot. Bonds4

About dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene

dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene (PubChem CID 134898789) has the molecular formula C38H46Cl2O2W and a molecular weight of 789.53 g/mol. Its IUPAC name is dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene.

Molecular Properties

Compound Namedichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene
PubChem CID134898789
Molecular FormulaC38H46Cl2O2W
Molecular Weight789.53 g/mol
Exact Mass788.24
IUPAC Namedichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.Cl[W]Cl
InChIInChI=1S/C14H10.2C12H18O.2ClH.W/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h1-10H;2*5-9,13H,1-4H3;2*1H;/q;;;;;+2/p-2
InChIKeyKFKOIKYKFNOJLX-UHFFFAOYSA-L
XLogP11.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.53
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene?
The IUPAC name of dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene (CID 134898789) is dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene.
What is the SMILES notation for dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene?
The canonical SMILES for dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene is C(#Cc1ccccc1)c1ccccc1.CC(C)c1cccc(C(C)C)c1O.CC(C)c1cccc(C(C)C)c1O.Cl[W]Cl.
What is the InChIKey of dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene?
The InChIKey is KFKOIKYKFNOJLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10.2C12H18O.2ClH.W/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h1-10H;2*5-9,13H,1-4H3;2*1H;/q;;;;;+2/p-2.
What are the key properties of dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene?
dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene has a molecular weight of 789.53 g/mol, XLogP of 11.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotungsten;bis(2,6-di(propan-2-yl)phenol);2-phenylethynylbenzene is sourced from PubChem (CID 134898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).