bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium

C27H48OSm — CID 23229865

IUPACbis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium
SMILESCC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.OCc1ccccc1.[Sm]
InChIInChI=1S/2C10H20.C7H8O.Sm/c2*1-6-7(2)9(4)10(5)8(6)3;8-6-7-4-2-1-3-5-7;/h2*6-10H,1-5H3;1-5,8H,6H2;
InChIKeyIBYJXXLVOVBZAF-UHFFFAOYSA-N
MW539.04 g/mol
LogP7.54
Rot. Bonds1

About bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium

bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium (PubChem CID 23229865) has the molecular formula C27H48OSm and a molecular weight of 539.04 g/mol. Its IUPAC name is bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium.

Molecular Properties

Compound Namebis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium
PubChem CID23229865
Molecular FormulaC27H48OSm
Molecular Weight539.04 g/mol
Exact Mass540.29
IUPAC Namebis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium
SMILESCC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.OCc1ccccc1.[Sm]
InChIInChI=1S/2C10H20.C7H8O.Sm/c2*1-6-7(2)9(4)10(5)8(6)3;8-6-7-4-2-1-3-5-7;/h2*6-10H,1-5H3;1-5,8H,6H2;
InChIKeyIBYJXXLVOVBZAF-UHFFFAOYSA-N
XLogP7.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium?
The IUPAC name of bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium (CID 23229865) is bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium.
What is the SMILES notation for bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium?
The canonical SMILES for bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium is CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.OCc1ccccc1.[Sm].
What is the InChIKey of bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium?
The InChIKey is IBYJXXLVOVBZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20.C7H8O.Sm/c2*1-6-7(2)9(4)10(5)8(6)3;8-6-7-4-2-1-3-5-7;/h2*6-10H,1-5H3;1-5,8H,6H2;.
What are the key properties of bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium?
bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium has a molecular weight of 539.04 g/mol, XLogP of 7.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5-pentamethylcyclopentane);phenylmethanol;samarium is sourced from PubChem (CID 23229865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).