1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)

C40H52O6 — CID 163822620

IUPAC1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)
SMILESCC(c1ccccc1)(c1ccccc1)c1ccccc1.CCc1ccccc1.COCC1CO1.COCC1CO1.COCC1CO1
InChIInChI=1S/C20H18.C8H10.3C4H8O2/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-8-6-4-3-5-7-8;3*1-5-2-4-3-6-4/h2-16H,1H3;3-7H,2H2,1H3;3*4H,2-3H2,1H3
InChIKeyNWSDUBNANPWPDH-UHFFFAOYSA-N
MW628.85 g/mol
LogP7.38
Rot. Bonds10

About 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)

1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane) (PubChem CID 163822620) has the molecular formula C40H52O6 and a molecular weight of 628.85 g/mol. Its IUPAC name is 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane).

Molecular Properties

Compound Name1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)
PubChem CID163822620
Molecular FormulaC40H52O6
Molecular Weight628.85 g/mol
Exact Mass628.38
IUPAC Name1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)
SMILESCC(c1ccccc1)(c1ccccc1)c1ccccc1.CCc1ccccc1.COCC1CO1.COCC1CO1.COCC1CO1
InChIInChI=1S/C20H18.C8H10.3C4H8O2/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-8-6-4-3-5-7-8;3*1-5-2-4-3-6-4/h2-16H,1H3;3-7H,2H2,1H3;3*4H,2-3H2,1H3
InChIKeyNWSDUBNANPWPDH-UHFFFAOYSA-N
XLogP7.38
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)?
The IUPAC name of 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane) (CID 163822620) is 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane).
What is the SMILES notation for 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)?
The canonical SMILES for 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane) is CC(c1ccccc1)(c1ccccc1)c1ccccc1.CCc1ccccc1.COCC1CO1.COCC1CO1.COCC1CO1.
What is the InChIKey of 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)?
The InChIKey is NWSDUBNANPWPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.C8H10.3C4H8O2/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-8-6-4-3-5-7-8;3*1-5-2-4-3-6-4/h2-16H,1H3;3-7H,2H2,1H3;3*4H,2-3H2,1H3.
What are the key properties of 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane)?
1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane) has a molecular weight of 628.85 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylethylbenzene;ethylbenzene;tris(2-(methoxymethyl)oxirane) is sourced from PubChem (CID 163822620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).