hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide

C120H252MoO13P6S13-6 — CID 173026472

IUPAChexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide
SMILESCCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.O=S.[Mo]
InChIInChI=1S/6C20H43O2PS2.Mo.OS/c6*1-3-5-7-9-11-13-15-17-19-21-23(24,25)22-20-18-16-14-12-10-8-6-4-2;;1-2/h6*3-20H2,1-2H3,(H,24,25);;/p-6
InChIKeyCHYXPYYYROJILO-UHFFFAOYSA-H
MW2601.98 g/mol
LogP48.10
Rot. Bonds120

About hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide

hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide (PubChem CID 173026472) has the molecular formula C120H252MoO13P6S13-6 and a molecular weight of 2601.98 g/mol. Its IUPAC name is hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide.

Molecular Properties

Compound Namehexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide
PubChem CID173026472
Molecular FormulaC120H252MoO13P6S13-6
Molecular Weight2601.98 g/mol
Exact Mass2601.29
IUPAC Namehexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide
SMILESCCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.O=S.[Mo]
InChIInChI=1S/6C20H43O2PS2.Mo.OS/c6*1-3-5-7-9-11-13-15-17-19-21-23(24,25)22-20-18-16-14-12-10-8-6-4-2;;1-2/h6*3-20H2,1-2H3,(H,24,25);;/p-6
InChIKeyCHYXPYYYROJILO-UHFFFAOYSA-H
XLogP48.10
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds120
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002601.98
LogP ≤ 548.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)
CID 87237721
hexoxy-octoxy-sulfanylidene-sulfido-λ5-phosphane
CID 168851280
tetrakis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane);oxomolybdenum(4+)
CID 22360040
tetrakis(dioctoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum(4+)
CID 174201845
potassium dihexoxy-sulfanylidene-sulfido-lambda5-phosphane
CID 18679
zinc octoxy-dioxido-sulfanylidene-λ5-phosphane
CID 157333832
di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
dodecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217451
octadecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217594
CID 158562006
CID 158562006
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950

Frequently Asked Questions

What is the IUPAC name of hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide?
The IUPAC name of hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide (CID 173026472) is hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide.
What is the SMILES notation for hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide?
The canonical SMILES for hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide is CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.CCCCCCCCCCOP(=S)([S-])OCCCCCCCCCC.O=S.[Mo].
What is the InChIKey of hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide?
The InChIKey is CHYXPYYYROJILO-UHFFFAOYSA-H. The full InChI is InChI=1S/6C20H43O2PS2.Mo.OS/c6*1-3-5-7-9-11-13-15-17-19-21-23(24,25)22-20-18-16-14-12-10-8-6-4-2;;1-2/h6*3-20H2,1-2H3,(H,24,25);;/p-6.
What are the key properties of hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide?
hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide has a molecular weight of 2601.98 g/mol, XLogP of 48.10, 120 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide is sourced from PubChem (CID 173026472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).