hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum

C180H276MoO12P6S12-6 — CID 23071486

IUPAChexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum
SMILESCCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.[Mo]
InChIInChI=1S/6C30H47O2PS2.Mo/c6*1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-33(34,35)32-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;/h6*17-20,23-26H,3-16,21-22H2,1-2H3,(H,34,35);/p-6
InChIKeyALFLTOJQPLQYDS-UHFFFAOYSA-H
MW3298.76 g/mol
LogP63.01
Rot. Bonds120

About hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum

hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum (PubChem CID 23071486) has the molecular formula C180H276MoO12P6S12-6 and a molecular weight of 3298.76 g/mol. Its IUPAC name is hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum.

Molecular Properties

Compound Namehexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum
PubChem CID23071486
Molecular FormulaC180H276MoO12P6S12-6
Molecular Weight3298.76 g/mol
Exact Mass3297.51
IUPAC Namehexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum
SMILESCCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.[Mo]
InChIInChI=1S/6C30H47O2PS2.Mo/c6*1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-33(34,35)32-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;/h6*17-20,23-26H,3-16,21-22H2,1-2H3,(H,34,35);/p-6
InChIKeyALFLTOJQPLQYDS-UHFFFAOYSA-H
XLogP63.01
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds120
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003298.76
LogP ≤ 563.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

zinc (2-octylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 70606516
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
lithium (2-octylphenyl) phosphate
CID 21408120
bis(2-heptylphenyl) phosphate;zinc
CID 140565321
dialuminum;tris((2-nonylphenyl) phosphate)
CID 173352283
1-methoxy-2-tetradecylbenzene
CID 69169530
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908

Frequently Asked Questions

What is the IUPAC name of hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum?
The IUPAC name of hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum (CID 23071486) is hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum.
What is the SMILES notation for hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum?
The canonical SMILES for hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum is CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.CCCCCCCCCc1ccccc1OP(=S)([S-])Oc1ccccc1CCCCCCCCC.[Mo].
What is the InChIKey of hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum?
The InChIKey is ALFLTOJQPLQYDS-UHFFFAOYSA-H. The full InChI is InChI=1S/6C30H47O2PS2.Mo/c6*1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-33(34,35)32-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;/h6*17-20,23-26H,3-16,21-22H2,1-2H3,(H,34,35);/p-6.
What are the key properties of hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum?
hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum has a molecular weight of 3298.76 g/mol, XLogP of 63.01, 120 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum is sourced from PubChem (CID 23071486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).