2-benzylselanyl-1,3,5-tritert-butylbenzene

C25H36Se — CID 14399939

IUPAC2-benzylselanyl-1,3,5-tritert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c([Se]Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H36Se/c1-23(2,3)19-15-20(24(4,5)6)22(21(16-19)25(7,8)9)26-17-18-13-11-10-12-14-18/h10-16H,17H2,1-9H3
InChIKeyBRHLBDNUUDTXPO-UHFFFAOYSA-N
MW415.52 g/mol
LogP6.11
Rot. Bonds3

About 2-benzylselanyl-1,3,5-tritert-butylbenzene

2-benzylselanyl-1,3,5-tritert-butylbenzene (PubChem CID 14399939) has the molecular formula C25H36Se and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-benzylselanyl-1,3,5-tritert-butylbenzene.

Molecular Properties

Compound Name2-benzylselanyl-1,3,5-tritert-butylbenzene
PubChem CID14399939
Molecular FormulaC25H36Se
Molecular Weight415.52 g/mol
Exact Mass416.20
IUPAC Name2-benzylselanyl-1,3,5-tritert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c([Se]Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H36Se/c1-23(2,3)19-15-20(24(4,5)6)22(21(16-19)25(7,8)9)26-17-18-13-11-10-12-14-18/h10-16H,17H2,1-9H3
InChIKeyBRHLBDNUUDTXPO-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 11431063
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
CID 54309232
CID 54309232
1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene
CID 100934762
3,5-ditert-butyl-2-phenylphenol;titanium(2+);dichloride
CID 174365709
phenyl-(2,4,6-tritert-butylphenyl)phosphanylidenephosphane
CID 13086218
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
1,2-ditert-butyl-4-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326757
2-(2,4-ditert-butyl-6-phenylmethoxyphenyl)ethanamine
CID 68714462
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol
CID 7445355

Frequently Asked Questions

What is the IUPAC name of 2-benzylselanyl-1,3,5-tritert-butylbenzene?
The IUPAC name of 2-benzylselanyl-1,3,5-tritert-butylbenzene (CID 14399939) is 2-benzylselanyl-1,3,5-tritert-butylbenzene.
What is the SMILES notation for 2-benzylselanyl-1,3,5-tritert-butylbenzene?
The canonical SMILES for 2-benzylselanyl-1,3,5-tritert-butylbenzene is CC(C)(C)c1cc(C(C)(C)C)c([Se]Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 2-benzylselanyl-1,3,5-tritert-butylbenzene?
The InChIKey is BRHLBDNUUDTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Se/c1-23(2,3)19-15-20(24(4,5)6)22(21(16-19)25(7,8)9)26-17-18-13-11-10-12-14-18/h10-16H,17H2,1-9H3.
What are the key properties of 2-benzylselanyl-1,3,5-tritert-butylbenzene?
2-benzylselanyl-1,3,5-tritert-butylbenzene has a molecular weight of 415.52 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylselanyl-1,3,5-tritert-butylbenzene is sourced from PubChem (CID 14399939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).