CID 11115840

C56H82O6Sm2 — CID 11115840

IUPAC—
SMILESC1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.O=C(O)c1ccc(C(=O)O)cc1.[Sm].[Sm]
InChIInChI=1S/4C10H15.C8H6O4.2C4H8O.2Sm/c4*1-6-7(2)9(4)10(5)8(6)3;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-4-5-3-1;;/h4*1-5H3;1-4H,(H,9,10)(H,11,12);2*1-4H2;;
InChIKeyURIYEMRMEXYCSU-UHFFFAOYSA-N
MW1151.99 g/mol
LogP14.56
Rot. Bonds2

About CID 11115840

CID 11115840 (PubChem CID 11115840) has the molecular formula C56H82O6Sm2 and a molecular weight of 1151.99 g/mol.

Molecular Properties

Compound NameCID 11115840
PubChem CID11115840
Molecular FormulaC56H82O6Sm2
Molecular Weight1151.99 g/mol
Exact Mass1154.45
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.O=C(O)c1ccc(C(=O)O)cc1.[Sm].[Sm]
InChIInChI=1S/4C10H15.C8H6O4.2C4H8O.2Sm/c4*1-6-7(2)9(4)10(5)8(6)3;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-4-5-3-1;;/h4*1-5H3;1-4H,(H,9,10)(H,11,12);2*1-4H2;;
InChIKeyURIYEMRMEXYCSU-UHFFFAOYSA-N
XLogP14.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.99
LogP ≤ 514.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzoic acid;oxane
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hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
ethane;5-methyl-1H-pyrazole;4-nitrobenzoic acid;oxolane
CID 145270785
carbonic acid;oxolane
CID 68584797
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride
CID 158138616

Frequently Asked Questions

What is the IUPAC name of CID 11115840?
The IUPAC name of CID 11115840 (CID 11115840) is not available.
What is the SMILES notation for CID 11115840?
The canonical SMILES for CID 11115840 is C1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.O=C(O)c1ccc(C(=O)O)cc1.[Sm].[Sm].
What is the InChIKey of CID 11115840?
The InChIKey is URIYEMRMEXYCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H15.C8H6O4.2C4H8O.2Sm/c4*1-6-7(2)9(4)10(5)8(6)3;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-2-4-5-3-1;;/h4*1-5H3;1-4H,(H,9,10)(H,11,12);2*1-4H2;;.
What are the key properties of CID 11115840?
CID 11115840 has a molecular weight of 1151.99 g/mol, XLogP of 14.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11115840 is sourced from PubChem (CID 11115840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).