4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane

C20H21BO2 — CID 133058867

IUPAC4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3ccc4ccccc4c23)OC1(C)C
InChIInChI=1S/C20H21BO2/c1-19(2)20(3,4)23-21(22-19)17-11-7-9-15-13-12-14-8-5-6-10-16(14)18(15)17/h5-13H,1-4H3
InChIKeyFFVCBTQMTVRRPV-UHFFFAOYSA-N
MW304.20 g/mol
LogP4.29
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane (PubChem CID 133058867) has the molecular formula C20H21BO2 and a molecular weight of 304.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
PubChem CID133058867
Molecular FormulaC20H21BO2
Molecular Weight304.20 g/mol
Exact Mass304.16
IUPAC Name4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3ccc4ccccc4c23)OC1(C)C
InChIInChI=1S/C20H21BO2/c1-19(2)20(3,4)23-21(22-19)17-11-7-9-15-13-12-14-8-5-6-10-16(14)18(15)17/h5-13H,1-4H3
InChIKeyFFVCBTQMTVRRPV-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane (CID 133058867) is 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3ccc4ccccc4c23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane?
The InChIKey is FFVCBTQMTVRRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BO2/c1-19(2)20(3,4)23-21(22-19)17-11-7-9-15-13-12-14-8-5-6-10-16(14)18(15)17/h5-13H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane has a molecular weight of 304.20 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 133058867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).