CID 135046337

C56H90O2Sm2 — CID 135046337

IUPAC—
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[Sm].[Sm]
InChIInChI=1S/2C18H30O.2C10H15.2Sm/c2*1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;2*1-6-7(2)9(4)10(5)8(6)3;;/h2*10-11,19H,1-9H3;2*1-5H3;;
InChIKeyXBIHAHUZGXQWNG-UHFFFAOYSA-N
MW1096.05 g/mol
LogP16.51
Rot. Bonds

About CID 135046337

CID 135046337 (PubChem CID 135046337) has the molecular formula C56H90O2Sm2 and a molecular weight of 1096.05 g/mol.

Molecular Properties

Compound NameCID 135046337
PubChem CID135046337
Molecular FormulaC56H90O2Sm2
Molecular Weight1096.05 g/mol
Exact Mass1098.53
IUPAC Name—
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[Sm].[Sm]
InChIInChI=1S/2C18H30O.2C10H15.2Sm/c2*1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;2*1-6-7(2)9(4)10(5)8(6)3;;/h2*10-11,19H,1-9H3;2*1-5H3;;
InChIKeyXBIHAHUZGXQWNG-UHFFFAOYSA-N
XLogP16.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.05
LogP ≤ 516.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
CID 158661910
CID 158661910
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
2,4-ditert-butyl-6-(dimethylamino)phenol
CID 14270373
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850

Frequently Asked Questions

What is the IUPAC name of CID 135046337?
The IUPAC name of CID 135046337 (CID 135046337) is not available.
What is the SMILES notation for CID 135046337?
The canonical SMILES for CID 135046337 is CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[Sm].[Sm].
What is the InChIKey of CID 135046337?
The InChIKey is XBIHAHUZGXQWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O.2C10H15.2Sm/c2*1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;2*1-6-7(2)9(4)10(5)8(6)3;;/h2*10-11,19H,1-9H3;2*1-5H3;;.
What are the key properties of CID 135046337?
CID 135046337 has a molecular weight of 1096.05 g/mol, XLogP of 16.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046337 is sourced from PubChem (CID 135046337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).