1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium

C60H77Cl2N4O13Re2S2-7 — CID 158981457

IUPAC1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium
SMILESC1CCOC1.CC(CCC(C)(C)C)c1ccc(S(=O)(=O)O)cc1.CC(CCC(C)(C)C)c1ccc(S(=O)(=O)[O-])cc1.ClCCCl.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Re].[Re].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C14H22O3S.2C10H8N2.C4H8O.C2H4Cl2.6CHO.2Re/c2*1-11(9-10-14(2,3)4)12-5-7-13(8-6-12)18(15,16)17;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-4-5-3-1;3-1-2-4;6*1-2;;/h2*5-8,11H,9-10H2,1-4H3,(H,15,16,17);2*1-8H;1-4H2;1-2H2;6*1H;;/q;;;;;;6*-1;;/p-1
InChIKeyMBQMNOVEJINDEH-UHFFFAOYSA-M
MW1569.74 g/mol
LogP12.28
Rot. Bonds11

About 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium

1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium (PubChem CID 158981457) has the molecular formula C60H77Cl2N4O13Re2S2-7 and a molecular weight of 1569.74 g/mol. Its IUPAC name is 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium.

Molecular Properties

Compound Name1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium
PubChem CID158981457
Molecular FormulaC60H77Cl2N4O13Re2S2-7
Molecular Weight1569.74 g/mol
Exact Mass1569.35
IUPAC Name1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium
SMILESC1CCOC1.CC(CCC(C)(C)C)c1ccc(S(=O)(=O)O)cc1.CC(CCC(C)(C)C)c1ccc(S(=O)(=O)[O-])cc1.ClCCCl.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Re].[Re].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C14H22O3S.2C10H8N2.C4H8O.C2H4Cl2.6CHO.2Re/c2*1-11(9-10-14(2,3)4)12-5-7-13(8-6-12)18(15,16)17;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-4-5-3-1;3-1-2-4;6*1-2;;/h2*5-8,11H,9-10H2,1-4H3,(H,15,16,17);2*1-8H;1-4H2;1-2H2;6*1H;;/q;;;;;;6*-1;;/p-1
InChIKeyMBQMNOVEJINDEH-UHFFFAOYSA-M
XLogP12.28
TPSA274.78 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.74
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium?
The IUPAC name of 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium (CID 158981457) is 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium.
What is the SMILES notation for 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium?
The canonical SMILES for 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium is C1CCOC1.CC(CCC(C)(C)C)c1ccc(S(=O)(=O)O)cc1.CC(CCC(C)(C)C)c1ccc(S(=O)(=O)[O-])cc1.ClCCCl.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Re].[Re].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium?
The InChIKey is MBQMNOVEJINDEH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H22O3S.2C10H8N2.C4H8O.C2H4Cl2.6CHO.2Re/c2*1-11(9-10-14(2,3)4)12-5-7-13(8-6-12)18(15,16)17;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-4-5-3-1;3-1-2-4;6*1-2;;/h2*5-8,11H,9-10H2,1-4H3,(H,15,16,17);2*1-8H;1-4H2;1-2H2;6*1H;;/q;;;;;;6*-1;;/p-1.
What are the key properties of 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium?
1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium has a molecular weight of 1569.74 g/mol, XLogP of 12.28, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloroethane;4-(5,5-dimethylhexan-2-yl)benzenesulfonate;4-(5,5-dimethylhexan-2-yl)benzenesulfonic acid;methanone;oxolane;bis(2-pyridin-2-ylpyridine);rhenium is sourced from PubChem (CID 158981457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).