1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium

C54H52N14O3Ru — CID 59008870

IUPAC1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium
SMILESCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCNc1cc2cccnc2c2ncccc12.[Ru]
InChIInChI=1S/C30H28N10O3.2C12H12N2.Ru/c1-38-11-10-33-27(38)30(43)37-20-14-24(40(3)16-20)29(42)36-19-13-23(39(2)15-19)28(41)35-17-34-22-12-18-6-4-8-31-25(18)26-21(22)7-5-9-32-26;2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;/h4-16,34H,17H2,1-3H3,(H,35,41)(H,36,42)(H,37,43);2*3-8H,1-2H3;
InChIKeyWAGQTRNKDAEBRD-UHFFFAOYSA-N
MW1046.17 g/mol
LogP9.02
Rot. Bonds10

About 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium

1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium (PubChem CID 59008870) has the molecular formula C54H52N14O3Ru and a molecular weight of 1046.17 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium.

Molecular Properties

Compound Name1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium
PubChem CID59008870
Molecular FormulaC54H52N14O3Ru
Molecular Weight1046.17 g/mol
Exact Mass1046.34
IUPAC Name1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium
SMILESCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCNc1cc2cccnc2c2ncccc12.[Ru]
InChIInChI=1S/C30H28N10O3.2C12H12N2.Ru/c1-38-11-10-33-27(38)30(43)37-20-14-24(40(3)16-20)29(42)36-19-13-23(39(2)15-19)28(41)35-17-34-22-12-18-6-4-8-31-25(18)26-21(22)7-5-9-32-26;2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;/h4-16,34H,17H2,1-3H3,(H,35,41)(H,36,42)(H,37,43);2*3-8H,1-2H3;
InChIKeyWAGQTRNKDAEBRD-UHFFFAOYSA-N
XLogP9.02
TPSA204.35 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.17
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 155131871

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium?
The IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium (CID 59008870) is 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium.
What is the SMILES notation for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium?
The canonical SMILES for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium is Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCNc1cc2cccnc2c2ncccc12.[Ru].
What is the InChIKey of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium?
The InChIKey is WAGQTRNKDAEBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O3.2C12H12N2.Ru/c1-38-11-10-33-27(38)30(43)37-20-14-24(40(3)16-20)29(42)36-19-13-23(39(2)15-19)28(41)35-17-34-22-12-18-6-4-8-31-25(18)26-21(22)7-5-9-32-26;2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;/h4-16,34H,17H2,1-3H3,(H,35,41)(H,36,42)(H,37,43);2*3-8H,1-2H3;.
What are the key properties of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium?
1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium has a molecular weight of 1046.17 g/mol, XLogP of 9.02, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium is sourced from PubChem (CID 59008870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).