CID 157116139

C64H113BFO2 — CID 157116139

IUPAC—
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.F.[B]
InChIInChI=1S/C10H14.2C8H16.2C8H14.C8H10.2C7H14O.B.FH/c1-7-5-6-8(2)10(4)9(7)3;5*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;;/h5-6H,1-4H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;;1H
InChIKeyWIFDKJCAUKLKTD-UHFFFAOYSA-N
MW944.42 g/mol
LogP19.81
Rot. Bonds

About CID 157116139

CID 157116139 (PubChem CID 157116139) has the molecular formula C64H113BFO2 and a molecular weight of 944.42 g/mol.

Molecular Properties

Compound NameCID 157116139
PubChem CID157116139
Molecular FormulaC64H113BFO2
Molecular Weight944.42 g/mol
Exact Mass943.88
IUPAC Name—
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.F.[B]
InChIInChI=1S/C10H14.2C8H16.2C8H14.C8H10.2C7H14O.B.FH/c1-7-5-6-8(2)10(4)9(7)3;5*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;;/h5-6H,1-4H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;;1H
InChIKeyWIFDKJCAUKLKTD-UHFFFAOYSA-N
XLogP19.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.42
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hexakis(1,4-dimethylcyclohexane);hexakis(1,4-dimethylcyclohexene);hexakis(2,5-dimethyloxane);methane;molecular hydrogen;1,2,3,4-tetramethylbenzene;tris(1,4-xylene);yttrium
CID 157096055
tetrakis(1,4-dimethylcyclohexane);tetrakis(1,4-dimethylcyclohexene);tetrakis(2,5-dimethyloxane);methane;molecular hydrogen;bis(1,4-xylene);yttrium
CID 159607097
1,4-dimethylcyclohexene;2,5-dimethyloxane
CID 143612345
tris(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);molecular hydrogen;hydrate
CID 169425240
deuterium monohydride;hexakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;molecular hydrogen;bis(1,4-xylene)
CID 158988415
bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)
CID 159868427
1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane
CID 158486808
1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene
CID 158083816
heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene
CID 159385112
bis(1,3-difluoro-2,5-dimethylbenzene);tetrakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);bis(2-fluoro-1,4-dimethylbenzene);methane;1,4-xylene
CID 157425952
1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);1-methyl-4-[(4-methylphenyl)methyl]benzene
CID 158990896
1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen
CID 161124152

Frequently Asked Questions

What is the IUPAC name of CID 157116139?
The IUPAC name of CID 157116139 (CID 157116139) is not available.
What is the SMILES notation for CID 157116139?
The canonical SMILES for CID 157116139 is CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.F.[B].
What is the InChIKey of CID 157116139?
The InChIKey is WIFDKJCAUKLKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C8H16.2C8H14.C8H10.2C7H14O.B.FH/c1-7-5-6-8(2)10(4)9(7)3;5*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;;/h5-6H,1-4H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;;1H.
What are the key properties of CID 157116139?
CID 157116139 has a molecular weight of 944.42 g/mol, XLogP of 19.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157116139 is sourced from PubChem (CID 157116139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).