octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))

C124H168Mo14N20O38-76 — CID 139082640

IUPACoctakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/6C18H24N2.8C2H3N.14Mo.38O/c6*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;8*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*7-12H,1-6H3;8*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;38*-2
InChIKeyLQOXAPXXSLDFJM-UHFFFAOYSA-N
MW3889.97 g/mol
LogP28.12
Rot. Bonds6

About octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))

octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-)) (PubChem CID 139082640) has the molecular formula C124H168Mo14N20O38-76 and a molecular weight of 3889.97 g/mol. Its IUPAC name is octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-)).

Molecular Properties

Compound Nameoctakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))
PubChem CID139082640
Molecular FormulaC124H168Mo14N20O38-76
Molecular Weight3889.97 g/mol
Exact Mass3915.90
IUPAC Nameoctakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/6C18H24N2.8C2H3N.14Mo.38O/c6*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;8*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*7-12H,1-6H3;8*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;38*-2
InChIKeyLQOXAPXXSLDFJM-UHFFFAOYSA-N
XLogP28.12
TPSA1428.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003889.97
LogP ≤ 528.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;carbanide;platinum(2+)
CID 10962043
bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(dioxido(dioxo)chromium);bis(oxygen(2-));bis(vanadium)
CID 53380188
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone
CID 164886835
bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate
CID 139041352
2-(4-tert-butyl-2-pyridinyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine
CID 15827510
2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine
CID 156780767
4-[2-[4-[2-[2,6-bis(4-tert-butyl-2-pyridinyl)-4-pyridinyl]ethyl]phenyl]ethyl]-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine
CID 101142232
4-tert-butyl-2-(1H-pyrazol-5-yl)pyridine
CID 15520583
4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)pyridine-2-carbaldehyde
CID 152511124
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);ditetrafluoroborate
CID 139034364
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;cerium(3+);tris((2,3,4,5,6-pentafluorophenyl)-trimethylsilylazanide)
CID 139184382
1-[4-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]ethanone
CID 135252421

Frequently Asked Questions

What is the IUPAC name of octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))?
The IUPAC name of octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-)) (CID 139082640) is octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-)).
What is the SMILES notation for octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))?
The canonical SMILES for octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-)) is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].
What is the InChIKey of octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))?
The InChIKey is LQOXAPXXSLDFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H24N2.8C2H3N.14Mo.38O/c6*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;8*1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*7-12H,1-6H3;8*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;38*-2.
What are the key properties of octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-))?
octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-)) has a molecular weight of 3889.97 g/mol, XLogP of 28.12, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(acetonitrile);hexakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);molybdenum;(oxygen(2-)) is sourced from PubChem (CID 139082640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).