[1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene

C33H30O2 — CID 67415465

IUPAC[1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene
SMILESCOCC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(COC)c1ccccc1
InChIInChI=1S/C33H30O2/c1-34-23-29-30(25-15-7-3-8-16-25)31(26-17-9-4-10-18-26)32(27-19-11-5-12-20-27)33(29,24-35-2)28-21-13-6-14-22-28/h3-22H,23-24H2,1-2H3
InChIKeyNKIJCOQEVWGZGK-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.30
Rot. Bonds8

About [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene

[1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene (PubChem CID 67415465) has the molecular formula C33H30O2 and a molecular weight of 458.60 g/mol. Its IUPAC name is [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name[1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene
PubChem CID67415465
Molecular FormulaC33H30O2
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name[1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene
SMILESCOCC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(COC)c1ccccc1
InChIInChI=1S/C33H30O2/c1-34-23-29-30(25-15-7-3-8-16-25)31(26-17-9-4-10-18-26)32(27-19-11-5-12-20-27)33(29,24-35-2)28-21-13-6-14-22-28/h3-22H,23-24H2,1-2H3
InChIKeyNKIJCOQEVWGZGK-UHFFFAOYSA-N
XLogP7.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene?
The IUPAC name of [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene (CID 67415465) is [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene.
What is the SMILES notation for [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene?
The canonical SMILES for [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene is COCC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(COC)c1ccccc1.
What is the InChIKey of [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene?
The InChIKey is NKIJCOQEVWGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O2/c1-34-23-29-30(25-15-7-3-8-16-25)31(26-17-9-4-10-18-26)32(27-19-11-5-12-20-27)33(29,24-35-2)28-21-13-6-14-22-28/h3-22H,23-24H2,1-2H3.
What are the key properties of [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene?
[1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene has a molecular weight of 458.60 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(methoxymethyl)-3,4,5-triphenylcyclopenta-2,4-dien-1-yl]benzene is sourced from PubChem (CID 67415465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).