CID 158708820

C60H82B2O2 — CID 158708820

IUPAC—
SMILESCC.CC.CC.CC.CC(c1ccc(O)cc1)C(C)c1ccc(C(C)C(C)c2ccc(O)cc2)cc1.[B]c1ccc(C(C)C(C)c2ccc(C(C)C(C)c3ccc([B])cc3)cc2)cc1
InChIInChI=1S/C26H28B2.C26H30O2.4C2H6/c2*1-17(19(3)23-9-13-25(27)14-10-23)21-5-7-22(8-6-21)18(2)20(4)24-11-15-26(28)16-12-24;4*1-2/h5-20H,1-4H3;5-20,27-28H,1-4H3;4*1-2H3
InChIKeyOJINSNGLIASCDE-UHFFFAOYSA-N
MW856.94 g/mol
LogP16.11
Rot. Bonds12

About CID 158708820

CID 158708820 (PubChem CID 158708820) has the molecular formula C60H82B2O2 and a molecular weight of 856.94 g/mol.

Molecular Properties

Compound NameCID 158708820
PubChem CID158708820
Molecular FormulaC60H82B2O2
Molecular Weight856.94 g/mol
Exact Mass856.65
IUPAC Name—
SMILESCC.CC.CC.CC.CC(c1ccc(O)cc1)C(C)c1ccc(C(C)C(C)c2ccc(O)cc2)cc1.[B]c1ccc(C(C)C(C)c2ccc(C(C)C(C)c3ccc([B])cc3)cc2)cc1
InChIInChI=1S/C26H28B2.C26H30O2.4C2H6/c2*1-17(19(3)23-9-13-25(27)14-10-23)21-5-7-22(8-6-21)18(2)20(4)24-11-15-26(28)16-12-24;4*1-2/h5-20H,1-4H3;5-20,27-28H,1-4H3;4*1-2H3
InChIKeyOJINSNGLIASCDE-UHFFFAOYSA-N
XLogP16.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.94
LogP ≤ 516.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol
CID 161418686
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
methane;4-propan-2-ylphenol
CID 159328733
4-[(1R)-1-fluoroethyl]phenol
CID 124547590
3-(4-hydroxyphenyl)-2-methylbutanethioamide
CID 83930398
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol
CID 83930403
4-[(1R)-1-aminoethyl]phenol;hydrochloride
CID 127264624
CID 174824648
CID 174824648
4-[(4-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]phenol
CID 22648594
4-(1-amino-2-phenylpropyl)phenol;hydrochloride
CID 67712087
4-(1-methylphosphanylethyl)phenol
CID 135192589

Frequently Asked Questions

What is the IUPAC name of CID 158708820?
The IUPAC name of CID 158708820 (CID 158708820) is not available.
What is the SMILES notation for CID 158708820?
The canonical SMILES for CID 158708820 is CC.CC.CC.CC.CC(c1ccc(O)cc1)C(C)c1ccc(C(C)C(C)c2ccc(O)cc2)cc1.[B]c1ccc(C(C)C(C)c2ccc(C(C)C(C)c3ccc([B])cc3)cc2)cc1.
What is the InChIKey of CID 158708820?
The InChIKey is OJINSNGLIASCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28B2.C26H30O2.4C2H6/c2*1-17(19(3)23-9-13-25(27)14-10-23)21-5-7-22(8-6-21)18(2)20(4)24-11-15-26(28)16-12-24;4*1-2/h5-20H,1-4H3;5-20,27-28H,1-4H3;4*1-2H3.
What are the key properties of CID 158708820?
CID 158708820 has a molecular weight of 856.94 g/mol, XLogP of 16.11, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158708820 is sourced from PubChem (CID 158708820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).