barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene

C28H42BaS+2 — CID 18406426

IUPACbarium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene
SMILESCC(C)(C)CC(C)(C)c1ccccc1Sc1ccccc1C(C)(C)CC(C)(C)C.[Ba+2]
InChIInChI=1S/C28H42S.Ba/c1-25(2,3)19-27(7,8)21-15-11-13-17-23(21)29-24-18-14-12-16-22(24)28(9,10)20-26(4,5)6;/h11-18H,19-20H2,1-10H3;/q;+2
InChIKeyBYWYXJZOFMCYBJ-UHFFFAOYSA-N
MW548.04 g/mol
LogP8.88
Rot. Bonds6

About barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene

barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene (PubChem CID 18406426) has the molecular formula C28H42BaS+2 and a molecular weight of 548.04 g/mol. Its IUPAC name is barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Namebarium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene
PubChem CID18406426
Molecular FormulaC28H42BaS+2
Molecular Weight548.04 g/mol
Exact Mass548.20
IUPAC Namebarium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene
SMILESCC(C)(C)CC(C)(C)c1ccccc1Sc1ccccc1C(C)(C)CC(C)(C)C.[Ba+2]
InChIInChI=1S/C28H42S.Ba/c1-25(2,3)19-27(7,8)21-15-11-13-17-23(21)29-24-18-14-12-16-22(24)28(9,10)20-26(4,5)6;/h11-18H,19-20H2,1-10H3;/q;+2
InChIKeyBYWYXJZOFMCYBJ-UHFFFAOYSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene with MolForge

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Related Compounds

1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 19766935
2-(2,4,4-trimethylpentan-2-yl)aniline
CID 67789986
1-(2-phenylpropan-2-yl)-2-[2-(2-phenylpropan-2-yl)phenyl]sulfanylbenzene
CID 156695476
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87507091
2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 87580532
phenyl-[2-(2,4,4-trimethylpentan-2-yl)phenyl]diazene
CID 88827442
CID 158792811
CID 158792811
1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine
CID 156777540
1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
CID 134882623
methanamine;methane;2,4,4-trimethylpentan-2-ylbenzene
CID 144516441
2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene
CID 156777542
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199

Frequently Asked Questions

What is the IUPAC name of barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene?
The IUPAC name of barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene (CID 18406426) is barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene.
What is the SMILES notation for barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene?
The canonical SMILES for barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene is CC(C)(C)CC(C)(C)c1ccccc1Sc1ccccc1C(C)(C)CC(C)(C)C.[Ba+2].
What is the InChIKey of barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene?
The InChIKey is BYWYXJZOFMCYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42S.Ba/c1-25(2,3)19-27(7,8)21-15-11-13-17-23(21)29-24-18-14-12-16-22(24)28(9,10)20-26(4,5)6;/h11-18H,19-20H2,1-10H3;/q;+2.
What are the key properties of barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene?
barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene has a molecular weight of 548.04 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene is sourced from PubChem (CID 18406426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).