acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine

C49H68MoN2O6-6 — CID 139140369

IUPACacetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine
SMILESCC#N.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Mo].c1ccncc1
InChIInChI=1S/3C14H22O2.C5H5N.C2H3N.Mo/c3*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-4-6-5-3-1;1-2-3;/h3*7-8,15-16H,1-6H3;1-5H;1H3;/p-6
InChIKeyRTHDHTWHTAMBJW-UHFFFAOYSA-H
MW877.03 g/mol
LogP8.90
Rot. Bonds

About acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine

acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine (PubChem CID 139140369) has the molecular formula C49H68MoN2O6-6 and a molecular weight of 877.03 g/mol. Its IUPAC name is acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine.

Molecular Properties

Compound Nameacetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine
PubChem CID139140369
Molecular FormulaC49H68MoN2O6-6
Molecular Weight877.03 g/mol
Exact Mass878.42
IUPAC Nameacetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine
SMILESCC#N.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Mo].c1ccncc1
InChIInChI=1S/3C14H22O2.C5H5N.C2H3N.Mo/c3*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-4-6-5-3-1;1-2-3;/h3*7-8,15-16H,1-6H3;1-5H;1H3;/p-6
InChIKeyRTHDHTWHTAMBJW-UHFFFAOYSA-H
XLogP8.90
TPSA175.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.03
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine?
The IUPAC name of acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine (CID 139140369) is acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine.
What is the SMILES notation for acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine?
The canonical SMILES for acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine is CC#N.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Mo].c1ccncc1.
What is the InChIKey of acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine?
The InChIKey is RTHDHTWHTAMBJW-UHFFFAOYSA-H. The full InChI is InChI=1S/3C14H22O2.C5H5N.C2H3N.Mo/c3*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-4-6-5-3-1;1-2-3;/h3*7-8,15-16H,1-6H3;1-5H;1H3;/p-6.
What are the key properties of acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine?
acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine has a molecular weight of 877.03 g/mol, XLogP of 8.90, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tris(3,5-ditert-butylbenzene-1,2-diolate);molybdenum;pyridine is sourced from PubChem (CID 139140369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).