tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium

C33H18N6O3Ru — CID 20805471

IUPACtris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium
SMILESO=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[Ru]
InChIInChI=1S/3C11H6N2O.Ru/c3*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;/h3*1-6H;
InChIKeyKFKXEBIVHMHIML-UHFFFAOYSA-N
MW647.62 g/mol
LogP5.06
Rot. Bonds

About tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium

tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium (PubChem CID 20805471) has the molecular formula C33H18N6O3Ru and a molecular weight of 647.62 g/mol. Its IUPAC name is tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium.

Molecular Properties

Compound Nametris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium
PubChem CID20805471
Molecular FormulaC33H18N6O3Ru
Molecular Weight647.62 g/mol
Exact Mass648.05
IUPAC Nametris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium
SMILESO=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[Ru]
InChIInChI=1S/3C11H6N2O.Ru/c3*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;/h3*1-6H;
InChIKeyKFKXEBIVHMHIML-UHFFFAOYSA-N
XLogP5.06
TPSA128.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(5-Oxo-2-pyridin-2-ylindeno[1,2-b]pyridin-4-yl)phenyl]-2-pyridin-2-ylindeno[1,2-b]pyridin-5-one
CID 102085468
[mu-N,N'-Bis(2-aminoethyl)oxamidato(2-)]bis[(4,5-diazafluoren-9-one)perchloratocopper(II)] 4,5-diazafluoren-9-one disolvate
CID 139059516
Bis(4,5-diazafluorene-9-one)dicyanamidocopper(II)
CID 139066649
Tris(1,10-phenanthroline-5,6-dione-kappa^2^N,N')zinc bis(perchlorate) acetonitrile monosolvate
CID 139082071
2-(4-Formyl-2-pyridinyl)pyridine-4-carbaldehyde;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate
CID 139164265
(2E)-2-(3-oxoindol-1-id-2-ylidene)indol-1-id-3-one;tetrakis(2-pyridin-2-ylpyridine);ruthenium(2+);ruthenium(3+);triperchlorate
CID 139170511
Silver;bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);nitrate
CID 139175973
Disilver;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);dinitrate;dihydrate
CID 139175974
Tris(1,10-phenanthroline-5,6-dione)-nickel diperchlorate
CID 139206987
bis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);bis(nickel(2+));1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;hexahydrate
CID 139239030
Diaquabis(4,5-diazafluoren-9-one-kappa^2^N,N')zinc(II) dinitrate
CID 168308680
Bis(4,5-difluoren-9-one)diaquazinc(II) diperchlorate
CID 168308723

Frequently Asked Questions

What is the IUPAC name of tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium?
The IUPAC name of tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium (CID 20805471) is tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium.
What is the SMILES notation for tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium?
The canonical SMILES for tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium is O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[Ru].
What is the InChIKey of tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium?
The InChIKey is KFKXEBIVHMHIML-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H6N2O.Ru/c3*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;/h3*1-6H;.
What are the key properties of tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium?
tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium has a molecular weight of 647.62 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);ruthenium is sourced from PubChem (CID 20805471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).