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

C54H43N13O3RuS — CID 59008890

IUPAC1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)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)NCSc1cc2cccnc2c2ncccc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H27N9O3S.2C12H8N2.Ru/c1-37-11-10-33-27(37)30(42)36-20-14-23(39(3)16-20)29(41)35-19-13-22(38(2)15-19)28(40)34-17-43-24-12-18-6-4-8-31-25(18)26-21(24)7-5-9-32-26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);2*1-8H;
InChIKeyINFILAJZFHTEGU-UHFFFAOYSA-N
MW1055.16 g/mol
LogP9.74
Rot. Bonds8

About 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)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-5-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (PubChem CID 59008890) has the molecular formula C54H43N13O3RuS and a molecular weight of 1055.16 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)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-5-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
PubChem CID59008890
Molecular FormulaC54H43N13O3RuS
Molecular Weight1055.16 g/mol
Exact Mass1055.24
IUPAC Name1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)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)NCSc1cc2cccnc2c2ncccc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H27N9O3S.2C12H8N2.Ru/c1-37-11-10-33-27(37)30(42)36-20-14-23(39(3)16-20)29(41)35-19-13-22(38(2)15-19)28(40)34-17-43-24-12-18-6-4-8-31-25(18)26-21(24)7-5-9-32-26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);2*1-8H;
InChIKeyINFILAJZFHTEGU-UHFFFAOYSA-N
XLogP9.74
TPSA192.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.16
LogP ≤ 59.74
H-Bond Donors ≤ 53
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

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(1,10-phenanthroline);ruthenium
CID 59008862
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(pyrazino[2,3-f][1,10]phenanthroline);ruthenium
CID 59008868
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
1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
CID 59008899
Azanide;chloroplatinum;[4-[(1-methylimidazole-2-carbonyl)amino]-2-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-1-yl]azanide;[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methylazanide;bis(1,10-phenanthroline);ruthenium
CID 59008902
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
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;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium;10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline
CID 59008909
Azanide;chloroplatinum;[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]-2-[(1,10-phenanthrolin-5-ylamino)methylamino]butanoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methylazanide;bis(1,10-phenanthroline);ruthenium
CID 59008919
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;2-pyridin-2-ylpyridine;quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 59008926
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;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 59008931
1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-3-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
CID 59008936
1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-3-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;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;1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;hexakis(1,10-phenanthroline);ruthenium
CID 157328882

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)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-5-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (CID 59008890) is 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)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-5-ylsulfanylmethylcarbamoyl)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-5-ylsulfanylmethylcarbamoyl)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)NCSc1cc2cccnc2c2ncccc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The InChIKey is INFILAJZFHTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O3S.2C12H8N2.Ru/c1-37-11-10-33-27(37)30(42)36-20-14-23(39(3)16-20)29(41)35-19-13-22(38(2)15-19)28(40)34-17-43-24-12-18-6-4-8-31-25(18)26-21(24)7-5-9-32-26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);2*1-8H;.
What are the key properties of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)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-5-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium has a molecular weight of 1055.16 g/mol, XLogP of 9.74, 8 rotatable bonds, 3 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-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium is sourced from PubChem (CID 59008890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).