6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane

C30H46BNO3 — CID 13390906

IUPAC6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCCCCCN1C(c2ccc(C)cc2)COB(O)OCC1c1ccc(C)cc1
InChIInChI=1S/C30H46BNO3/c1-4-5-6-7-8-9-10-11-12-13-22-32-29(27-18-14-25(2)15-19-27)23-34-31(33)35-24-30(32)28-20-16-26(3)17-21-28/h14-21,29-30,33H,4-13,22-24H2,1-3H3
InChIKeyZRBBTJZSKOQTAS-UHFFFAOYSA-N
MW479.51 g/mol
LogP7.33
Rot. Bonds13

About 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane

6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane (PubChem CID 13390906) has the molecular formula C30H46BNO3 and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
PubChem CID13390906
Molecular FormulaC30H46BNO3
Molecular Weight479.51 g/mol
Exact Mass479.36
IUPAC Name6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCCCCCN1C(c2ccc(C)cc2)COB(O)OCC1c1ccc(C)cc1
InChIInChI=1S/C30H46BNO3/c1-4-5-6-7-8-9-10-11-12-13-22-32-29(27-18-14-25(2)15-19-27)23-34-31(33)35-24-30(32)28-20-16-26(3)17-21-28/h14-21,29-30,33H,4-13,22-24H2,1-3H3
InChIKeyZRBBTJZSKOQTAS-UHFFFAOYSA-N
XLogP7.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane (CID 13390906) is 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane is CCCCCCCCCCCCN1C(c2ccc(C)cc2)COB(O)OCC1c1ccc(C)cc1.
What is the InChIKey of 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
The InChIKey is ZRBBTJZSKOQTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46BNO3/c1-4-5-6-7-8-9-10-11-12-13-22-32-29(27-18-14-25(2)15-19-27)23-34-31(33)35-24-30(32)28-20-16-26(3)17-21-28/h14-21,29-30,33H,4-13,22-24H2,1-3H3.
What are the key properties of 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane has a molecular weight of 479.51 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 13390906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).