pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide

C88H114Ca5O14S4 — CID 173434604

IUPACpentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide
SMILESO=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]c1ccccc1.[O-]c1ccccc1
InChIInChI=1S/4C10H8O3S.4C9H19.2C6H6O.5Ca/c4*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;4*1-3-5-7-9-8-6-4-2;2*7-6-4-2-1-3-5-6;;;;;/h4*1-7H,(H,11,12,13);4*1,3-9H2,2H3;2*1-5,7H;;;;;/q;;;;4*-1;;;5*+2/p-6
InChIKeyAISKPHYSTYLCSJ-UHFFFAOYSA-H
MW1724.52 g/mol
LogP20.88
Rot. Bonds28

About pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide

pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide (PubChem CID 173434604) has the molecular formula C88H114Ca5O14S4 and a molecular weight of 1724.52 g/mol. Its IUPAC name is pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide.

Molecular Properties

Compound Namepentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide
PubChem CID173434604
Molecular FormulaC88H114Ca5O14S4
Molecular Weight1724.52 g/mol
Exact Mass1722.52
IUPAC Namepentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide
SMILESO=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]c1ccccc1.[O-]c1ccccc1
InChIInChI=1S/4C10H8O3S.4C9H19.2C6H6O.5Ca/c4*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;4*1-3-5-7-9-8-6-4-2;2*7-6-4-2-1-3-5-6;;;;;/h4*1-7H,(H,11,12,13);4*1,3-9H2,2H3;2*1-5,7H;;;;;/q;;;;4*-1;;;5*+2/p-6
InChIKeyAISKPHYSTYLCSJ-UHFFFAOYSA-H
XLogP20.88
TPSA274.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001724.52
LogP ≤ 520.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

sodium;naphthalene-1-sulfonic acid;nonane
CID 159063817
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341

Frequently Asked Questions

What is the IUPAC name of pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide?
The IUPAC name of pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide (CID 173434604) is pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide.
What is the SMILES notation for pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide?
The canonical SMILES for pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide is O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]c1ccccc1.[O-]c1ccccc1.
What is the InChIKey of pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide?
The InChIKey is AISKPHYSTYLCSJ-UHFFFAOYSA-H. The full InChI is InChI=1S/4C10H8O3S.4C9H19.2C6H6O.5Ca/c4*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;4*1-3-5-7-9-8-6-4-2;2*7-6-4-2-1-3-5-6;;;;;/h4*1-7H,(H,11,12,13);4*1,3-9H2,2H3;2*1-5,7H;;;;;/q;;;;4*-1;;;5*+2/p-6.
What are the key properties of pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide?
pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide has a molecular weight of 1724.52 g/mol, XLogP of 20.88, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide is sourced from PubChem (CID 173434604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).