2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene

C44H58O2S2Se2 — CID 46900509

IUPAC2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene
SMILESCc1ccc([S@@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c([Se][Se]c2cc(C)ccc2[S@@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1
InChIInChI=1S/C44H58O2S2Se2/c1-25(2)33-21-35(27(5)6)43(36(22-33)28(7)8)47(45)39-17-15-31(13)19-41(39)49-50-42-20-32(14)16-18-40(42)48(46)44-37(29(9)10)23-34(26(3)4)24-38(44)30(11)12/h15-30H,1-14H3/t47-,48-/m1/s1
InChIKeyUHDUKSVLRVILHA-URZIEALYSA-N
MW841.00 g/mol
LogP10.65
Rot. Bonds13

About 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene

2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene (PubChem CID 46900509) has the molecular formula C44H58O2S2Se2 and a molecular weight of 841.00 g/mol. Its IUPAC name is 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene
PubChem CID46900509
Molecular FormulaC44H58O2S2Se2
Molecular Weight841.00 g/mol
Exact Mass842.22
IUPAC Name2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene
SMILESCc1ccc([S@@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c([Se][Se]c2cc(C)ccc2[S@@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1
InChIInChI=1S/C44H58O2S2Se2/c1-25(2)33-21-35(27(5)6)43(36(22-33)28(7)8)47(45)39-17-15-31(13)19-41(39)49-50-42-20-32(14)16-18-40(42)48(46)44-37(29(9)10)23-34(26(3)4)24-38(44)30(11)12/h15-30H,1-14H3/t47-,48-/m1/s1
InChIKeyUHDUKSVLRVILHA-URZIEALYSA-N
XLogP10.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.00
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene with MolForge

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Related Compounds

lithium 2,4,6-tri(propan-2-yl)benzenesulfinate
CID 23661810
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CID 10310612
(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 46177609
N-(2,5-dimethylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2058209
4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
CID 172866011
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfanyl-2-propan-2-ylbenzene
CID 156775921
1-(5-methyl-2-methylsulfinylphenyl)ethanol
CID 15273157
2-methyl-5-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one
CID 10545694
3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one
CID 85241413
3-(2,5-dimethylphenyl)sulfinylbutan-2-amine
CID 64657321
CID 101233862
CID 101233862

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene (CID 46900509) is 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene is Cc1ccc([S@@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c([Se][Se]c2cc(C)ccc2[S@@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1.
What is the InChIKey of 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is UHDUKSVLRVILHA-URZIEALYSA-N. The full InChI is InChI=1S/C44H58O2S2Se2/c1-25(2)33-21-35(27(5)6)43(36(22-33)28(7)8)47(45)39-17-15-31(13)19-41(39)49-50-42-20-32(14)16-18-40(42)48(46)44-37(29(9)10)23-34(26(3)4)24-38(44)30(11)12/h15-30H,1-14H3/t47-,48-/m1/s1.
What are the key properties of 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene?
2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 841.00 g/mol, XLogP of 10.65, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 46900509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).