bis(1,4-diethylbenzene);tris(naphthalen-2-ol)

C50H52O3 — CID 90749949

IUPACbis(1,4-diethylbenzene);tris(naphthalen-2-ol)
SMILESCCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1
InChIInChI=1S/3C10H8O.2C10H14/c3*11-10-6-5-8-3-1-2-4-9(8)7-10;2*1-3-9-5-7-10(4-2)8-6-9/h3*1-7,11H;2*5-8H,3-4H2,1-2H3
InChIKeyXLQZHCJPFPLELQ-UHFFFAOYSA-N
MW700.96 g/mol
LogP13.26
Rot. Bonds4

About bis(1,4-diethylbenzene);tris(naphthalen-2-ol)

bis(1,4-diethylbenzene);tris(naphthalen-2-ol) (PubChem CID 90749949) has the molecular formula C50H52O3 and a molecular weight of 700.96 g/mol. Its IUPAC name is bis(1,4-diethylbenzene);tris(naphthalen-2-ol).

Molecular Properties

Compound Namebis(1,4-diethylbenzene);tris(naphthalen-2-ol)
PubChem CID90749949
Molecular FormulaC50H52O3
Molecular Weight700.96 g/mol
Exact Mass700.39
IUPAC Namebis(1,4-diethylbenzene);tris(naphthalen-2-ol)
SMILESCCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1
InChIInChI=1S/3C10H8O.2C10H14/c3*11-10-6-5-8-3-1-2-4-9(8)7-10;2*1-3-9-5-7-10(4-2)8-6-9/h3*1-7,11H;2*5-8H,3-4H2,1-2H3
InChIKeyXLQZHCJPFPLELQ-UHFFFAOYSA-N
XLogP13.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 513.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 143631161
ethane;naphthalen-2-ol
CID 91107047
naphthalen-2-ol
CID 71750931
CID 69280188
CID 69280188
ethane;2-ethylnaphthalene
CID 90684887
naphthalen-2-ol;phenylmethoxymethylbenzene
CID 18786875
2-ethylnaphthalene;N-methylmethanamine;hydrochloride
CID 70022653
3-ethylphenol;4-ethylphenol
CID 70541430
ethane;6-propylnaphthalen-2-ol
CID 171088500
4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
N-(4-ethylphenyl)-N-phenylnaphthalen-2-amine
CID 15445670
sodium;4-ethylphenol;hydroxide
CID 160913882

Frequently Asked Questions

What is the IUPAC name of bis(1,4-diethylbenzene);tris(naphthalen-2-ol)?
The IUPAC name of bis(1,4-diethylbenzene);tris(naphthalen-2-ol) (CID 90749949) is bis(1,4-diethylbenzene);tris(naphthalen-2-ol).
What is the SMILES notation for bis(1,4-diethylbenzene);tris(naphthalen-2-ol)?
The canonical SMILES for bis(1,4-diethylbenzene);tris(naphthalen-2-ol) is CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1.
What is the InChIKey of bis(1,4-diethylbenzene);tris(naphthalen-2-ol)?
The InChIKey is XLQZHCJPFPLELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H8O.2C10H14/c3*11-10-6-5-8-3-1-2-4-9(8)7-10;2*1-3-9-5-7-10(4-2)8-6-9/h3*1-7,11H;2*5-8H,3-4H2,1-2H3.
What are the key properties of bis(1,4-diethylbenzene);tris(naphthalen-2-ol)?
bis(1,4-diethylbenzene);tris(naphthalen-2-ol) has a molecular weight of 700.96 g/mol, XLogP of 13.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-diethylbenzene);tris(naphthalen-2-ol) is sourced from PubChem (CID 90749949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).