tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride

C36H36Cl2N6O6Ru — CID 170900756

IUPACtris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride
SMILESOCc1ccnc(-c2cc(CO)ccn2)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/3C12H12N2O2.2ClH.Ru/c3*15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12;;;/h3*1-6,15-16H,7-8H2;2*1H;/q;;;;;+2/p-2
InChIKeyZNOIDMNQIVVHGR-UHFFFAOYSA-L
MW820.70 g/mol
LogP-2.61
Rot. Bonds9

About tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride

tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride (PubChem CID 170900756) has the molecular formula C36H36Cl2N6O6Ru and a molecular weight of 820.70 g/mol. Its IUPAC name is tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride.

Molecular Properties

Compound Nametris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride
PubChem CID170900756
Molecular FormulaC36H36Cl2N6O6Ru
Molecular Weight820.70 g/mol
Exact Mass820.11
IUPAC Nametris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride
SMILESOCc1ccnc(-c2cc(CO)ccn2)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/3C12H12N2O2.2ClH.Ru/c3*15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12;;;/h3*1-6,15-16H,7-8H2;2*1H;/q;;;;;+2/p-2
InChIKeyZNOIDMNQIVVHGR-UHFFFAOYSA-L
XLogP-2.61
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.70
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

[2-[4-(aminomethyl)phenyl]-4-pyridinyl]methanol
CID 150361039
[2-(1H-imidazol-2-yl)-4-pyridinyl]methanol
CID 104831040
(2-chloro-4-pyridinyl)methanol
CID 7062237
[2-(3,6-dichloro-2-pyridinyl)-4-pyridinyl]methanol
CID 87929835
4-[4-(hydroxymethyl)-2-pyridinyl]-3-methylphenol
CID 136623405
(2-methyl-4-pyridinyl)methanol;hydrochloride
CID 171364039
2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethanol
CID 14324169
[2-(dimethylamino)-4-pyridinyl]methanol
CID 22625066
(2-hydrazinyl-4-pyridinyl)methanol
CID 59843154
4-(2-chloroethyl)-2-[4-(2-chloroethyl)-2-pyridinyl]pyridine
CID 173417811
[2-[2-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 118802410
[2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-pyridinyl]methanol
CID 167908436

Frequently Asked Questions

What is the IUPAC name of tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride?
The IUPAC name of tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride (CID 170900756) is tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride.
What is the SMILES notation for tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride?
The canonical SMILES for tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride is OCc1ccnc(-c2cc(CO)ccn2)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.OCc1ccnc(-c2cc(CO)ccn2)c1.[Cl-].[Cl-].[Ru+2].
What is the InChIKey of tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride?
The InChIKey is ZNOIDMNQIVVHGR-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H12N2O2.2ClH.Ru/c3*15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12;;;/h3*1-6,15-16H,7-8H2;2*1H;/q;;;;;+2/p-2.
What are the key properties of tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride?
tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride has a molecular weight of 820.70 g/mol, XLogP of -2.61, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris([2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol);ruthenium(2+);dichloride is sourced from PubChem (CID 170900756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).