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

C54H44N14O3Ru — CID 59008906

IUPAC1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCNc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H28N10O3.2C12H8N2.Ru/c1-38-12-11-33-27(38)30(43)37-20-14-24(40(3)16-20)29(42)36-19-13-23(39(2)15-19)28(41)35-17-34-22-8-10-32-26-21(22)7-6-18-5-4-9-31-25(18)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,32,34)(H,35,41)(H,36,42)(H,37,43);2*1-8H;
InChIKeyZAOCOBJVMDCZNZ-UHFFFAOYSA-N
MW1038.11 g/mol
LogP9.06
Rot. Bonds8

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

1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (PubChem CID 59008906) has the molecular formula C54H44N14O3Ru and a molecular weight of 1038.11 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium.

Molecular Properties

Compound Name1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
PubChem CID59008906
Molecular FormulaC54H44N14O3Ru
Molecular Weight1038.11 g/mol
Exact Mass1038.28
IUPAC Name1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCNc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H28N10O3.2C12H8N2.Ru/c1-38-12-11-33-27(38)30(43)37-20-14-24(40(3)16-20)29(42)36-19-13-23(39(2)15-19)28(41)35-17-34-22-8-10-32-26-21(22)7-6-18-5-4-9-31-25(18)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,32,34)(H,35,41)(H,36,42)(H,37,43);2*1-8H;
InChIKeyZAOCOBJVMDCZNZ-UHFFFAOYSA-N
XLogP9.06
TPSA204.35 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.11
LogP ≤ 59.06
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (CID 59008906) is 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium.
What is the SMILES notation for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The canonical SMILES for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium is Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCNc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The InChIKey is ZAOCOBJVMDCZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O3.2C12H8N2.Ru/c1-38-12-11-33-27(38)30(43)37-20-14-24(40(3)16-20)29(42)36-19-13-23(39(2)15-19)28(41)35-17-34-22-8-10-32-26-21(22)7-6-18-5-4-9-31-25(18)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,32,34)(H,35,41)(H,36,42)(H,37,43);2*1-8H;.
What are the key properties of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium has a molecular weight of 1038.11 g/mol, XLogP of 9.06, 8 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-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium is sourced from PubChem (CID 59008906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).