CID 159201070

C36H38B2N2O3 — CID 159201070

IUPAC—
SMILES[B]C(C)CO.[B][C@H](C)Cn1ccc2c(OCc3ccccc3)cccc21.c1ccc(COc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C18H18BNO.C15H13NO.C3H7BO/c1-14(19)12-20-11-10-16-17(20)8-5-9-18(16)21-13-15-6-3-2-4-7-15;1-2-5-12(6-3-1)11-17-15-8-4-7-14-13(15)9-10-16-14;1-3(4)2-5/h2-11,14H,12-13H2,1H3;1-10,16H,11H2;3,5H,2H2,1H3/t14-;;/m1../s1
InChIKeyLDRNQHNQHAQHKY-FMOMHUKBSA-N
MW568.34 g/mol
LogP7.90
Rot. Bonds9

About CID 159201070

CID 159201070 (PubChem CID 159201070) has the molecular formula C36H38B2N2O3 and a molecular weight of 568.34 g/mol.

Molecular Properties

Compound NameCID 159201070
PubChem CID159201070
Molecular FormulaC36H38B2N2O3
Molecular Weight568.34 g/mol
Exact Mass568.31
IUPAC Name—
SMILES[B]C(C)CO.[B][C@H](C)Cn1ccc2c(OCc3ccccc3)cccc21.c1ccc(COc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C18H18BNO.C15H13NO.C3H7BO/c1-14(19)12-20-11-10-16-17(20)8-5-9-18(16)21-13-15-6-3-2-4-7-15;1-2-5-12(6-3-1)11-17-15-8-4-7-14-13(15)9-10-16-14;1-3(4)2-5/h2-11,14H,12-13H2,1H3;1-10,16H,11H2;3,5H,2H2,1H3/t14-;;/m1../s1
InChIKeyLDRNQHNQHAQHKY-FMOMHUKBSA-N
XLogP7.90
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.34
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-phenylmethoxyindole-1-sulfinate
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1-(2-naphthalen-1-yloxyethyl)-4-phenylmethoxyindole
CID 84571556
1-(4-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
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propyl 2-(4-phenylmethoxyindol-1-yl)propanoate
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5-ethoxy-4-phenylmethoxy-1H-indole
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Frequently Asked Questions

What is the IUPAC name of CID 159201070?
The IUPAC name of CID 159201070 (CID 159201070) is not available.
What is the SMILES notation for CID 159201070?
The canonical SMILES for CID 159201070 is [B]C(C)CO.[B][C@H](C)Cn1ccc2c(OCc3ccccc3)cccc21.c1ccc(COc2cccc3[nH]ccc23)cc1.
What is the InChIKey of CID 159201070?
The InChIKey is LDRNQHNQHAQHKY-FMOMHUKBSA-N. The full InChI is InChI=1S/C18H18BNO.C15H13NO.C3H7BO/c1-14(19)12-20-11-10-16-17(20)8-5-9-18(16)21-13-15-6-3-2-4-7-15;1-2-5-12(6-3-1)11-17-15-8-4-7-14-13(15)9-10-16-14;1-3(4)2-5/h2-11,14H,12-13H2,1H3;1-10,16H,11H2;3,5H,2H2,1H3/t14-;;/m1../s1.
What are the key properties of CID 159201070?
CID 159201070 has a molecular weight of 568.34 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159201070 is sourced from PubChem (CID 159201070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).