1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene

C54H54Se6 — CID 4054244

IUPAC1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene
SMILESc1ccc(C[Se]Cc2c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c2C[Se]Cc2ccccc2)cc1
InChIInChI=1S/C54H54Se6/c1-7-19-43(20-8-1)31-55-37-49-50(38-56-32-44-21-9-2-10-22-44)52(40-58-34-46-25-13-4-14-26-46)54(42-60-36-48-29-17-6-18-30-48)53(41-59-35-47-27-15-5-16-28-47)51(49)39-57-33-45-23-11-3-12-24-45/h1-30H,31-42H2
InChIKeyXTXFXMPTNAIPFU-UHFFFAOYSA-N
MW1176.79 g/mol
LogP10.11
Rot. Bonds24

About 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene

1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene (PubChem CID 4054244) has the molecular formula C54H54Se6 and a molecular weight of 1176.79 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene
PubChem CID4054244
Molecular FormulaC54H54Se6
Molecular Weight1176.79 g/mol
Exact Mass1181.92
IUPAC Name1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene
SMILESc1ccc(C[Se]Cc2c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c2C[Se]Cc2ccccc2)cc1
InChIInChI=1S/C54H54Se6/c1-7-19-43(20-8-1)31-55-37-49-50(38-56-32-44-21-9-2-10-22-44)52(40-58-34-46-25-13-4-14-26-46)54(42-60-36-48-29-17-6-18-30-48)53(41-59-35-47-27-15-5-16-28-47)51(49)39-57-33-45-23-11-3-12-24-45/h1-30H,31-42H2
InChIKeyXTXFXMPTNAIPFU-UHFFFAOYSA-N
XLogP10.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.79
LogP ≤ 510.11
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-(benzylselanylmethyl)-2-methylbenzene
CID 10039052
2-benzylselanylethanol
CID 3800027
benzyl selenohypobromite
CID 3301548
potassium 2-benzylselanylacetate
CID 23697851
(2-benzylselanyl-1-methoxyethyl)benzene
CID 15257784
5-benzylselanylpentanoic acid
CID 14962398
4-benzylselanyl-3,3-dimethylbutanoic acid
CID 561464
bis(benzylselanyl)methanethione
CID 13468467
2-phenylethylazanide;ytterbium
CID 88879469
phenyl(113C)methylbenzene
CID 11194569
benzene;2-phenylethylbenzene
CID 18982764
aluminum;carbanide;2-phenylethylazanide
CID 15977723

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene (CID 4054244) is 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene is c1ccc(C[Se]Cc2c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c(C[Se]Cc3ccccc3)c2C[Se]Cc2ccccc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene?
The InChIKey is XTXFXMPTNAIPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54Se6/c1-7-19-43(20-8-1)31-55-37-49-50(38-56-32-44-21-9-2-10-22-44)52(40-58-34-46-25-13-4-14-26-46)54(42-60-36-48-29-17-6-18-30-48)53(41-59-35-47-27-15-5-16-28-47)51(49)39-57-33-45-23-11-3-12-24-45/h1-30H,31-42H2.
What are the key properties of 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene?
1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene has a molecular weight of 1176.79 g/mol, XLogP of 10.11, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(benzylselanylmethyl)benzene is sourced from PubChem (CID 4054244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).