1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene

C24H42 — CID 11489581

IUPAC1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
SMILESC[C@H](c1cc([C@@H](C)C(C)(C)C)cc([C@@H](C)C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C24H42/c1-16(22(4,5)6)19-13-20(17(2)23(7,8)9)15-21(14-19)18(3)24(10,11)12/h13-18H,1-12H3/t16-,17-,18-/m1/s1
InChIKeyCZFDZPXNIWAYKG-KZNAEPCWSA-N
MW330.60 g/mol
LogP8.14
Rot. Bonds3

About 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene

1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene (PubChem CID 11489581) has the molecular formula C24H42 and a molecular weight of 330.60 g/mol. Its IUPAC name is 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene.

Molecular Properties

Compound Name1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
PubChem CID11489581
Molecular FormulaC24H42
Molecular Weight330.60 g/mol
Exact Mass330.33
IUPAC Name1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
SMILESC[C@H](c1cc([C@@H](C)C(C)(C)C)cc([C@@H](C)C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C24H42/c1-16(22(4,5)6)19-13-20(17(2)23(7,8)9)15-21(14-19)18(3)24(10,11)12/h13-18H,1-12H3/t16-,17-,18-/m1/s1
InChIKeyCZFDZPXNIWAYKG-KZNAEPCWSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine
CID 163881533
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
CID 176738844
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
3-chloro-5-(3,3-dimethylbutan-2-yl)pyridine
CID 176739073
1-(3,3-dimethylbutan-2-yl)-4-ethylbenzene
CID 59048816
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
3-(3,3-dimethylbutan-2-yl)thiophene;ethane
CID 143105363
[3-(3,3-dimethylbutan-2-yl)phenyl]methanamine
CID 115018814
4-[3-tert-butyl-5-(3,3-dimethylbutan-2-yl)phenyl]butan-1-amine
CID 70646238
5-(3,3-dimethylbutan-2-yl)-2-methylpyridine
CID 59623693
3-(3,3-dimethylbutan-2-yl)pyridine
CID 59751404

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene?
The IUPAC name of 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene (CID 11489581) is 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene.
What is the SMILES notation for 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene?
The canonical SMILES for 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene is C[C@H](c1cc([C@@H](C)C(C)(C)C)cc([C@@H](C)C(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene?
The InChIKey is CZFDZPXNIWAYKG-KZNAEPCWSA-N. The full InChI is InChI=1S/C24H42/c1-16(22(4,5)6)19-13-20(17(2)23(7,8)9)15-21(14-19)18(3)24(10,11)12/h13-18H,1-12H3/t16-,17-,18-/m1/s1.
What are the key properties of 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene?
1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene has a molecular weight of 330.60 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene is sourced from PubChem (CID 11489581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).