6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione

C19H16BNO4 — CID 99779903

IUPAC6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2cc3ccccc3c3ccccc23)OC(=O)C1
InChIInChI=1S/C19H16BNO4/c1-21-11-18(22)24-20(25-19(23)12-21)17-10-13-6-2-3-7-14(13)15-8-4-5-9-16(15)17/h2-10H,11-12H2,1H3
InChIKeyRBVTWBFBGYNXBV-UHFFFAOYSA-N
MW333.15 g/mol
LogP1.72
Rot. Bonds1

About 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 99779903) has the molecular formula C19H16BNO4 and a molecular weight of 333.15 g/mol. Its IUPAC name is 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID99779903
Molecular FormulaC19H16BNO4
Molecular Weight333.15 g/mol
Exact Mass333.12
IUPAC Name6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2cc3ccccc3c3ccccc23)OC(=O)C1
InChIInChI=1S/C19H16BNO4/c1-21-11-18(22)24-20(25-19(23)12-21)17-10-13-6-2-3-7-14(13)15-8-4-5-9-16(15)17/h2-10H,11-12H2,1H3
InChIKeyRBVTWBFBGYNXBV-UHFFFAOYSA-N
XLogP1.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione (CID 99779903) is 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2cc3ccccc3c3ccccc23)OC(=O)C1.
What is the InChIKey of 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is RBVTWBFBGYNXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BNO4/c1-21-11-18(22)24-20(25-19(23)12-21)17-10-13-6-2-3-7-14(13)15-8-4-5-9-16(15)17/h2-10H,11-12H2,1H3.
What are the key properties of 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 333.15 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenanthren-9-yl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 99779903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).