3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane

C27H33AsS2 — CID 177449228

IUPAC3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane
SMILESCC(C)(C)c1cc(C(C)(C)C)c([As]=C2c3ccsc3-c3sccc32)c(C(C)(C)C)c1
InChIInChI=1S/C27H33AsS2/c1-25(2,3)16-14-19(26(4,5)6)22(20(15-16)27(7,8)9)28-21-17-10-12-29-23(17)24-18(21)11-13-30-24/h10-15H,1-9H3
InChIKeyWZUPIZGTUMSWCA-UHFFFAOYSA-N
MW496.62 g/mol
LogP7.28
Rot. Bonds1

About 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane

3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane (PubChem CID 177449228) has the molecular formula C27H33AsS2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane.

Molecular Properties

Compound Name3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane
PubChem CID177449228
Molecular FormulaC27H33AsS2
Molecular Weight496.62 g/mol
Exact Mass496.12
IUPAC Name3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane
SMILESCC(C)(C)c1cc(C(C)(C)C)c([As]=C2c3ccsc3-c3sccc32)c(C(C)(C)C)c1
InChIInChI=1S/C27H33AsS2/c1-25(2,3)16-14-19(26(4,5)6)22(20(15-16)27(7,8)9)28-21-17-10-12-29-23(17)24-18(21)11-13-30-24/h10-15H,1-9H3
InChIKeyWZUPIZGTUMSWCA-UHFFFAOYSA-N
XLogP7.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
2-(3,5-ditert-butyl-2-methoxyphenyl)thiophene
CID 118119685
2-(2-tert-butyl-5-methylphenyl)thiophene
CID 70251318
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
fluoren-9-ylidenemethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 102303473
[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 23421786
CID 135046337
CID 135046337
[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
CID 123496270
1,2,3,5-tetratert-butylbenzene
CID 18679123
7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 163509017
arsagermene
CID 101470640
5,6-ditert-butyl-1-benzothiophene
CID 58774764

Frequently Asked Questions

What is the IUPAC name of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane?
The IUPAC name of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane (CID 177449228) is 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane.
What is the SMILES notation for 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane?
The canonical SMILES for 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane is CC(C)(C)c1cc(C(C)(C)C)c([As]=C2c3ccsc3-c3sccc32)c(C(C)(C)C)c1.
What is the InChIKey of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane?
The InChIKey is WZUPIZGTUMSWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33AsS2/c1-25(2,3)16-14-19(26(4,5)6)22(20(15-16)27(7,8)9)28-21-17-10-12-29-23(17)24-18(21)11-13-30-24/h10-15H,1-9H3.
What are the key properties of 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane?
3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane has a molecular weight of 496.62 g/mol, XLogP of 7.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene-(2,4,6-tritert-butylphenyl)arsane is sourced from PubChem (CID 177449228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).