bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline

C45H44N10Ru — CID 16683884

IUPACbis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline
SMILES[Ru].c1cnc2c(c1)cc(CN1CCNCCNCCNCC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C21H28N6.2C12H8N2.Ru/c1-3-17-15-18(19-4-2-6-26-21(19)20(17)25-5-1)16-27-13-11-23-9-7-22-8-10-24-12-14-27;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-6,15,22-24H,7-14,16H2;2*1-8H;
InChIKeyVHGSKWHLCUNNSP-UHFFFAOYSA-N
MW825.99 g/mol
LogP6.93
Rot. Bonds2

About bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline

bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline (PubChem CID 16683884) has the molecular formula C45H44N10Ru and a molecular weight of 825.99 g/mol. Its IUPAC name is bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline.

Molecular Properties

Compound Namebis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline
PubChem CID16683884
Molecular FormulaC45H44N10Ru
Molecular Weight825.99 g/mol
Exact Mass826.28
IUPAC Namebis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline
SMILES[Ru].c1cnc2c(c1)cc(CN1CCNCCNCCNCC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C21H28N6.2C12H8N2.Ru/c1-3-17-15-18(19-4-2-6-26-21(19)20(17)25-5-1)16-27-13-11-23-9-7-22-8-10-24-12-14-27;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-6,15,22-24H,7-14,16H2;2*1-8H;
InChIKeyVHGSKWHLCUNNSP-UHFFFAOYSA-N
XLogP6.93
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.99
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176450
N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 59176504
(8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176597
(8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176639
N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 70924198
N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 72535503
N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 77955572
5,10-Bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 166629241
5-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)-1,10-phenanthroline
CID 467377
(8S)-N-[(2-piperazin-1-ylphenyl)methyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 70924238
5,6-dimethyl-1,10-phenanthroline;platinum;trans-(1S,2S)-cyclohexane-1,2-diamine
CID 86290043
Delta-[ru(Bpy)2dppz]2+
CID 57336495

Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline?
The IUPAC name of bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline (CID 16683884) is bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline.
What is the SMILES notation for bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline?
The canonical SMILES for bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline is [Ru].c1cnc2c(c1)cc(CN1CCNCCNCCNCC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline?
The InChIKey is VHGSKWHLCUNNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6.2C12H8N2.Ru/c1-3-17-15-18(19-4-2-6-26-21(19)20(17)25-5-1)16-27-13-11-23-9-7-22-8-10-24-12-14-27;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-6,15,22-24H,7-14,16H2;2*1-8H;.
What are the key properties of bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline?
bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline has a molecular weight of 825.99 g/mol, XLogP of 6.93, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthroline);ruthenium;5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline is sourced from PubChem (CID 16683884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).