carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride

C31H21ClN6O5Ru — CID 53240385

IUPACcarbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride
SMILESCOc1cnc2c(c1)c1c(c3c4cc([O-])ccc4[nH]c23)C(=O)NC1=O.Nc1ccnc(/C=N/c2ccccc2)c1.[C-]#[O+].[Cl-].[Ru+2]
InChIInChI=1S/C18H11N3O4.C12H11N3.CO.ClH.Ru/c1-25-8-5-10-13-14(18(24)21-17(13)23)12-9-4-7(22)2-3-11(9)20-16(12)15(10)19-6-8;13-10-6-7-14-12(8-10)9-15-11-4-2-1-3-5-11;1-2;;/h2-6,20,22H,1H3,(H,21,23,24);1-9H,(H2,13,14);;1H;/q;;;;+2/p-2/b;15-9+;;;
InChIKeyUSROAMAXNWSASN-HMSCYDHASA-L
MW694.07 g/mol
LogP1.21
Rot. Bonds3

About carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride

carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride (PubChem CID 53240385) has the molecular formula C31H21ClN6O5Ru and a molecular weight of 694.07 g/mol. Its IUPAC name is carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride.

Molecular Properties

Compound Namecarbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride
PubChem CID53240385
Molecular FormulaC31H21ClN6O5Ru
Molecular Weight694.07 g/mol
Exact Mass694.03
IUPAC Namecarbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride
SMILESCOc1cnc2c(c1)c1c(c3c4cc([O-])ccc4[nH]c23)C(=O)NC1=O.Nc1ccnc(/C=N/c2ccccc2)c1.[C-]#[O+].[Cl-].[Ru+2]
InChIInChI=1S/C18H11N3O4.C12H11N3.CO.ClH.Ru/c1-25-8-5-10-13-14(18(24)21-17(13)23)12-9-4-7(22)2-3-11(9)20-16(12)15(10)19-6-8;13-10-6-7-14-12(8-10)9-15-11-4-2-1-3-5-11;1-2;;/h2-6,20,22H,1H3,(H,21,23,24);1-9H,(H2,13,14);;1H;/q;;;;+2/p-2/b;15-9+;;;
InChIKeyUSROAMAXNWSASN-HMSCYDHASA-L
XLogP1.21
TPSA178.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.07
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride?
The IUPAC name of carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride (CID 53240385) is carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride.
What is the SMILES notation for carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride?
The canonical SMILES for carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride is COc1cnc2c(c1)c1c(c3c4cc([O-])ccc4[nH]c23)C(=O)NC1=O.Nc1ccnc(/C=N/c2ccccc2)c1.[C-]#[O+].[Cl-].[Ru+2].
What is the InChIKey of carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride?
The InChIKey is USROAMAXNWSASN-HMSCYDHASA-L. The full InChI is InChI=1S/C18H11N3O4.C12H11N3.CO.ClH.Ru/c1-25-8-5-10-13-14(18(24)21-17(13)23)12-9-4-7(22)2-3-11(9)20-16(12)15(10)19-6-8;13-10-6-7-14-12(8-10)9-15-11-4-2-1-3-5-11;1-2;;/h2-6,20,22H,1H3,(H,21,23,24);1-9H,(H2,13,14);;1H;/q;;;;+2/p-2/b;15-9+;;;.
What are the key properties of carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride?
carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride has a molecular weight of 694.07 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;9-methoxy-3,5-dioxo-4,11,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,6,8,10,12,15(20),16,18-octaen-18-olate;2-(phenyliminomethyl)pyridin-4-amine;ruthenium(2+);chloride is sourced from PubChem (CID 53240385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).