4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane

C30H27BO3 — CID 177271918

IUPAC4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(-c4ccccc4)c(-c4cccc5ccccc45)oc3c2)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)22-17-18-25-26(19-22)32-28(27(25)21-12-6-5-7-13-21)24-16-10-14-20-11-8-9-15-23(20)24/h5-19H,1-4H3
InChIKeyXCRYKBQOZPNKNG-UHFFFAOYSA-N
MW446.36 g/mol
LogP7.22
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane (PubChem CID 177271918) has the molecular formula C30H27BO3 and a molecular weight of 446.36 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane
PubChem CID177271918
Molecular FormulaC30H27BO3
Molecular Weight446.36 g/mol
Exact Mass446.21
IUPAC Name4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(-c4ccccc4)c(-c4cccc5ccccc45)oc3c2)OC1(C)C
InChIInChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)22-17-18-25-26(19-22)32-28(27(25)21-12-6-5-7-13-21)24-16-10-14-20-11-8-9-15-23(20)24/h5-19H,1-4H3
InChIKeyXCRYKBQOZPNKNG-UHFFFAOYSA-N
XLogP7.22
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane (CID 177271918) is 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(-c4ccccc4)c(-c4cccc5ccccc45)oc3c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane?
The InChIKey is XCRYKBQOZPNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO3/c1-29(2)30(3,4)34-31(33-29)22-17-18-25-26(19-22)32-28(27(25)21-12-6-5-7-13-21)24-16-10-14-20-11-8-9-15-23(20)24/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane has a molecular weight of 446.36 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 177271918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).