5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one

C38H30OSe — CID 159184478

IUPAC5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one
SMILESCC1([Se]c2ccccc2)CC2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C38H30OSe/c1-36(40-32-25-15-6-16-26-32)27-37(30-21-11-4-12-22-30)33(28-17-7-2-8-18-28)34(29-19-9-3-10-20-29)38(36,35(37)39)31-23-13-5-14-24-31/h2-26H,27H2,1H3
InChIKeyQGJLVEMCSXVEFU-UHFFFAOYSA-N
MW581.62 g/mol
LogP7.67
Rot. Bonds6

About 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one

5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one (PubChem CID 159184478) has the molecular formula C38H30OSe and a molecular weight of 581.62 g/mol. Its IUPAC name is 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one
PubChem CID159184478
Molecular FormulaC38H30OSe
Molecular Weight581.62 g/mol
Exact Mass582.15
IUPAC Name5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one
SMILESCC1([Se]c2ccccc2)CC2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C38H30OSe/c1-36(40-32-25-15-6-16-26-32)27-37(30-21-11-4-12-22-30)33(28-17-7-2-8-18-28)34(29-19-9-3-10-20-29)38(36,35(37)39)31-23-13-5-14-24-31/h2-26H,27H2,1H3
InChIKeyQGJLVEMCSXVEFU-UHFFFAOYSA-N
XLogP7.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-phenyl-2-(1,2,3-triphenylcycloprop-2-en-1-yl)-1,3-oxazol-5-one
CID 12861079
3,3,5,5-tetraphenylcyclopentane-1,2-dione
CID 141043374
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
CID 10444794
(1S,2R,6R,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 124923868
(1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 99722323
(1S,2R,6R,7S,8R,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one
CID 100877865
(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one
CID 124837016
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
(1R,3R,5R)-1,3,8-trimethyl-4,4,9-triphenyltricyclo[5.2.0.03,5]non-8-ene-2,6-dione
CID 101366199
[(1S,3R)-2,3-diphenyl-2-(1,2,3-triphenylcycloprop-2-en-1-yl)cyclopropyl]benzene
CID 101078426
2,4,6-trimethyl-5,6-diphenylcyclohexa-2,4-diene-1-carboxylic acid
CID 129248344

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one (CID 159184478) is 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one is CC1([Se]c2ccccc2)CC2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is QGJLVEMCSXVEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30OSe/c1-36(40-32-25-15-6-16-26-32)27-37(30-21-11-4-12-22-30)33(28-17-7-2-8-18-28)34(29-19-9-3-10-20-29)38(36,35(37)39)31-23-13-5-14-24-31/h2-26H,27H2,1H3.
What are the key properties of 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one?
5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 581.62 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 159184478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).