benzene;phosphorous acid;propane;tetrakis(tridecane)

C67H138O6P2 — CID 173124098

IUPACbenzene;phosphorous acid;propane;tetrakis(tridecane)
SMILESCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.OP(O)O.OP(O)O.c1ccccc1.c1ccccc1
InChIInChI=1S/4C13H28.2C6H6.C3H8.2H3O3P/c4*1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-2-4-6-5-3-1;1-3-2;2*1-4(2)3/h4*3-13H2,1-2H3;2*1-6H;3H2,1-2H3;2*1-3H
InChIKeySEPSWDRGNBKPHD-UHFFFAOYSA-N
MW1101.78 g/mol
LogP24.44
Rot. Bonds40

About benzene;phosphorous acid;propane;tetrakis(tridecane)

benzene;phosphorous acid;propane;tetrakis(tridecane) (PubChem CID 173124098) has the molecular formula C67H138O6P2 and a molecular weight of 1101.78 g/mol. Its IUPAC name is benzene;phosphorous acid;propane;tetrakis(tridecane).

Molecular Properties

Compound Namebenzene;phosphorous acid;propane;tetrakis(tridecane)
PubChem CID173124098
Molecular FormulaC67H138O6P2
Molecular Weight1101.78 g/mol
Exact Mass1101.00
IUPAC Namebenzene;phosphorous acid;propane;tetrakis(tridecane)
SMILESCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.OP(O)O.OP(O)O.c1ccccc1.c1ccccc1
InChIInChI=1S/4C13H28.2C6H6.C3H8.2H3O3P/c4*1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-2-4-6-5-3-1;1-3-2;2*1-4(2)3/h4*3-13H2,1-2H3;2*1-6H;3H2,1-2H3;2*1-3H
InChIKeySEPSWDRGNBKPHD-UHFFFAOYSA-N
XLogP24.44
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.78
LogP ≤ 524.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;decane;methoxymethane
CID 90906941
pentylbenzene;phosphorous acid
CID 174842783
benzene;dihydroxy(oxo)phosphanium;bis(nonane)
CID 68789249
decanoic acid;phosphorous acid
CID 158036968
methanol;undecane
CID 161373911
ethane;tris(heptane);propane
CID 158842848
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
CID 161246447
CID 161246447
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700

Frequently Asked Questions

What is the IUPAC name of benzene;phosphorous acid;propane;tetrakis(tridecane)?
The IUPAC name of benzene;phosphorous acid;propane;tetrakis(tridecane) (CID 173124098) is benzene;phosphorous acid;propane;tetrakis(tridecane).
What is the SMILES notation for benzene;phosphorous acid;propane;tetrakis(tridecane)?
The canonical SMILES for benzene;phosphorous acid;propane;tetrakis(tridecane) is CCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CCCCCCCCCCCCC.OP(O)O.OP(O)O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;phosphorous acid;propane;tetrakis(tridecane)?
The InChIKey is SEPSWDRGNBKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H28.2C6H6.C3H8.2H3O3P/c4*1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-2-4-6-5-3-1;1-3-2;2*1-4(2)3/h4*3-13H2,1-2H3;2*1-6H;3H2,1-2H3;2*1-3H.
What are the key properties of benzene;phosphorous acid;propane;tetrakis(tridecane)?
benzene;phosphorous acid;propane;tetrakis(tridecane) has a molecular weight of 1101.78 g/mol, XLogP of 24.44, 40 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;phosphorous acid;propane;tetrakis(tridecane) is sourced from PubChem (CID 173124098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).