6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline

C26H32B2N2O4 — CID 70141671

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2ccc(-c3ncc4cc(B5OC(C)(C)C(C)(C)O5)ccc4n3)cc2)OC1(C)C
InChIInChI=1S/C26H32B2N2O4/c1-23(2)24(3,4)32-27(31-23)19-11-9-17(10-12-19)22-29-16-18-15-20(13-14-21(18)30-22)28-33-25(5,6)26(7,8)34-28/h9-16H,1-8H3
InChIKeyJIOWORJTWOPWLR-UHFFFAOYSA-N
MW458.18 g/mol
LogP3.90
Rot. Bonds3

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (PubChem CID 70141671) has the molecular formula C26H32B2N2O4 and a molecular weight of 458.18 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
PubChem CID70141671
Molecular FormulaC26H32B2N2O4
Molecular Weight458.18 g/mol
Exact Mass458.25
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2ccc(-c3ncc4cc(B5OC(C)(C)C(C)(C)O5)ccc4n3)cc2)OC1(C)C
InChIInChI=1S/C26H32B2N2O4/c1-23(2)24(3,4)32-27(31-23)19-11-9-17(10-12-19)22-29-16-18-15-20(13-14-21(18)30-22)28-33-25(5,6)26(7,8)34-28/h9-16H,1-8H3
InChIKeyJIOWORJTWOPWLR-UHFFFAOYSA-N
XLogP3.90
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (CID 70141671) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is CC1(C)OB(c2ccc(-c3ncc4cc(B5OC(C)(C)C(C)(C)O5)ccc4n3)cc2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The InChIKey is JIOWORJTWOPWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32B2N2O4/c1-23(2)24(3,4)32-27(31-23)19-11-9-17(10-12-19)22-29-16-18-15-20(13-14-21(18)30-22)28-33-25(5,6)26(7,8)34-28/h9-16H,1-8H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline has a molecular weight of 458.18 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is sourced from PubChem (CID 70141671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).