1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene

C28H34Se2 — CID 100934762

IUPAC1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene
SMILESCC(C)(C)c1ccc([Se]Cc2ccc(C[Se]c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H34Se2/c1-27(2,3)23-11-15-25(16-12-23)29-19-21-7-9-22(10-8-21)20-30-26-17-13-24(14-18-26)28(4,5)6/h7-18H,19-20H2,1-6H3
InChIKeyPLGVWNKPDYZMTP-UHFFFAOYSA-N
MW528.50 g/mol
LogP5.34
Rot. Bonds6

About 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene

1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene (PubChem CID 100934762) has the molecular formula C28H34Se2 and a molecular weight of 528.50 g/mol. Its IUPAC name is 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene.

Molecular Properties

Compound Name1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene
PubChem CID100934762
Molecular FormulaC28H34Se2
Molecular Weight528.50 g/mol
Exact Mass530.10
IUPAC Name1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene
SMILESCC(C)(C)c1ccc([Se]Cc2ccc(C[Se]c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H34Se2/c1-27(2,3)23-11-15-25(16-12-23)29-19-21-7-9-22(10-8-21)20-30-26-17-13-24(14-18-26)28(4,5)6/h7-18H,19-20H2,1-6H3
InChIKeyPLGVWNKPDYZMTP-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 55.34
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-tert-butyl-4-ethylbenzene
CID 157359507
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
1-ethyl-4-(phenylselanylmethyl)benzene
CID 140560574
CID 162424412
CID 162424412
4-[(4-bromophenyl)methylselanyl]aniline
CID 162787602
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
N,N-bis(4-tert-butylphenyl)-4-ethylaniline
CID 59863448
1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
CID 82255100
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
1-bromo-4-(phenylselanylmethyl)benzene
CID 12681929
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene?
The IUPAC name of 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene (CID 100934762) is 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene.
What is the SMILES notation for 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene?
The canonical SMILES for 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene is CC(C)(C)c1ccc([Se]Cc2ccc(C[Se]c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene?
The InChIKey is PLGVWNKPDYZMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Se2/c1-27(2,3)23-11-15-25(16-12-23)29-19-21-7-9-22(10-8-21)20-30-26-17-13-24(14-18-26)28(4,5)6/h7-18H,19-20H2,1-6H3.
What are the key properties of 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene?
1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene has a molecular weight of 528.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-tert-butylphenyl)selanylmethyl]benzene is sourced from PubChem (CID 100934762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).