methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

C37H29N6O2Ru+ — CID 139251003

IUPACmethyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C17H13N2O2.2C10H8N2.Ru/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-11H,1H3;2*1-8H;/q-1;;;+2
InChIKeyDGSQFHVJEMGCPT-UHFFFAOYSA-N
MW690.75 g/mol
LogP7.12
Rot. Bonds5

About methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (PubChem CID 139251003) has the molecular formula C37H29N6O2Ru+ and a molecular weight of 690.75 g/mol. Its IUPAC name is methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+).

Molecular Properties

Compound Namemethyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
PubChem CID139251003
Molecular FormulaC37H29N6O2Ru+
Molecular Weight690.75 g/mol
Exact Mass691.14
IUPAC Namemethyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C17H13N2O2.2C10H8N2.Ru/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-11H,1H3;2*1-8H;/q-1;;;+2
InChIKeyDGSQFHVJEMGCPT-UHFFFAOYSA-N
XLogP7.12
TPSA104.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
isopropyl 4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484871
(Z)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1H-indol-1-ylmethyl]benzoate
CID 71580822
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Methyl 2-(4-pyridin-3-ylphenyl)quinoline-4-carboxylate
CID 145969586
4-(5-Phenyl-3-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323886
Ethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
CID 162650009
Methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
CID 162673743
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The IUPAC name of methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (CID 139251003) is methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+).
What is the SMILES notation for methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The canonical SMILES for methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The InChIKey is DGSQFHVJEMGCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O2.2C10H8N2.Ru/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-11H,1H3;2*1-8H;/q-1;;;+2.
What are the key properties of methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+) has a molecular weight of 690.75 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is sourced from PubChem (CID 139251003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).