carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium

C35H48Fe2N2O3Re2S2-4 — CID 162273563

IUPACcarbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium
SMILESC1CCCC1.[CH-]=O.[CH-]=O.[CH-]=O.[CH3-].[CH3-].[CH3-].[Fe+2].[Fe].[Re].[Re].c1ccc2sc(C3CCCC3)nc2c1.c1ccc2sc(C3CCCC3)nc2c1
InChIInChI=1S/2C12H13NS.C5H10.3CHO.3CH3.2Fe.2Re/c2*1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;1-2-4-5-3-1;3*1-2;;;;;;;/h2*3-4,7-9H,1-2,5-6H2;1-5H2;3*1H;3*1H3;;;;/q;;;6*-1;;+2;;
InChIKeyZGMOWIVWQGMVRP-UHFFFAOYSA-N
MW1093.02 g/mol
LogP10.38
Rot. Bonds2

About carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium

carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium (PubChem CID 162273563) has the molecular formula C35H48Fe2N2O3Re2S2-4 and a molecular weight of 1093.02 g/mol. Its IUPAC name is carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium.

Molecular Properties

Compound Namecarbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium
PubChem CID162273563
Molecular FormulaC35H48Fe2N2O3Re2S2-4
Molecular Weight1093.02 g/mol
Exact Mass1094.09
IUPAC Namecarbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium
SMILESC1CCCC1.[CH-]=O.[CH-]=O.[CH-]=O.[CH3-].[CH3-].[CH3-].[Fe+2].[Fe].[Re].[Re].c1ccc2sc(C3CCCC3)nc2c1.c1ccc2sc(C3CCCC3)nc2c1
InChIInChI=1S/2C12H13NS.C5H10.3CHO.3CH3.2Fe.2Re/c2*1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;1-2-4-5-3-1;3*1-2;;;;;;;/h2*3-4,7-9H,1-2,5-6H2;1-5H2;3*1H;3*1H3;;;;/q;;;6*-1;;+2;;
InChIKeyZGMOWIVWQGMVRP-UHFFFAOYSA-N
XLogP10.38
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.02
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174477252
CID 174477252
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium?
The IUPAC name of carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium (CID 162273563) is carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium.
What is the SMILES notation for carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium?
The canonical SMILES for carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium is C1CCCC1.[CH-]=O.[CH-]=O.[CH-]=O.[CH3-].[CH3-].[CH3-].[Fe+2].[Fe].[Re].[Re].c1ccc2sc(C3CCCC3)nc2c1.c1ccc2sc(C3CCCC3)nc2c1.
What is the InChIKey of carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium?
The InChIKey is ZGMOWIVWQGMVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13NS.C5H10.3CHO.3CH3.2Fe.2Re/c2*1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;1-2-4-5-3-1;3*1-2;;;;;;;/h2*3-4,7-9H,1-2,5-6H2;1-5H2;3*1H;3*1H3;;;;/q;;;6*-1;;+2;;.
What are the key properties of carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium?
carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium has a molecular weight of 1093.02 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium is sourced from PubChem (CID 162273563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).