9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C34H30BN3O2 — CID 90331154

IUPAC9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)OC1(C)C
InChIInChI=1S/C34H30BN3O2/c1-33(2)34(3,4)40-35(39-33)25-19-20-27-26-17-11-12-18-30(26)38(31(27)21-25)32-36-28(23-13-7-5-8-14-23)22-29(37-32)24-15-9-6-10-16-24/h5-22H,1-4H3
InChIKeyAXUMNXKCVAEVEB-UHFFFAOYSA-N
MW523.45 g/mol
LogP7.21
Rot. Bonds4

About 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 90331154) has the molecular formula C34H30BN3O2 and a molecular weight of 523.45 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID90331154
Molecular FormulaC34H30BN3O2
Molecular Weight523.45 g/mol
Exact Mass523.24
IUPAC Name9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)OC1(C)C
InChIInChI=1S/C34H30BN3O2/c1-33(2)34(3,4)40-35(39-33)25-19-20-27-26-17-11-12-18-30(26)38(31(27)21-25)32-36-28(23-13-7-5-8-14-23)22-29(37-32)24-15-9-6-10-16-24/h5-22H,1-4H3
InChIKeyAXUMNXKCVAEVEB-UHFFFAOYSA-N
XLogP7.21
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 90331154) is 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)OC1(C)C.
What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is AXUMNXKCVAEVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BN3O2/c1-33(2)34(3,4)40-35(39-33)25-19-20-27-26-17-11-12-18-30(26)38(31(27)21-25)32-36-28(23-13-7-5-8-14-23)22-29(37-32)24-15-9-6-10-16-24/h5-22H,1-4H3.
What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 523.45 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenylpyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 90331154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).