[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid

C28H20BN3O2 — CID 140873197

IUPAC[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H20BN3O2/c33-29(34)21-15-16-26-23(17-21)22-13-7-8-14-25(22)32(26)27-18-24(19-9-3-1-4-10-19)30-28(31-27)20-11-5-2-6-12-20/h1-18,33-34H
InChIKeyJCXACLSCWVNMIP-UHFFFAOYSA-N
MW441.30 g/mol
LogP4.59
Rot. Bonds4

About [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid

[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid (PubChem CID 140873197) has the molecular formula C28H20BN3O2 and a molecular weight of 441.30 g/mol. Its IUPAC name is [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid.

Molecular Properties

Compound Name[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid
PubChem CID140873197
Molecular FormulaC28H20BN3O2
Molecular Weight441.30 g/mol
Exact Mass441.16
IUPAC Name[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H20BN3O2/c33-29(34)21-15-16-26-23(17-21)22-13-7-8-14-25(22)32(26)27-18-24(19-9-3-1-4-10-19)30-28(31-27)20-11-5-2-6-12-20/h1-18,33-34H
InChIKeyJCXACLSCWVNMIP-UHFFFAOYSA-N
XLogP4.59
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[9-(4,6-diphenyl-2-pyridinyl)carbazol-3-yl]boronic acid
CID 140890322
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
9-(2-methyl-6-phenylpyrimidin-4-yl)carbazole
CID 145299185
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole;7-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-b]carbazole
CID 158545960
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179
9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937279
3-[9-[2-phenyl-6-[3-[4-[4-[3-[6-phenyl-2-[3-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidin-4-yl]carbazol-3-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 137445193
N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;3-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 161375689
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene
CID 118331121

Frequently Asked Questions

What is the IUPAC name of [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid?
The IUPAC name of [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid (CID 140873197) is [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid.
What is the SMILES notation for [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid?
The canonical SMILES for [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid is OB(O)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid?
The InChIKey is JCXACLSCWVNMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BN3O2/c33-29(34)21-15-16-26-23(17-21)22-13-7-8-14-25(22)32(26)27-18-24(19-9-3-1-4-10-19)30-28(31-27)20-11-5-2-6-12-20/h1-18,33-34H.
What are the key properties of [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid?
[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid has a molecular weight of 441.30 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]boronic acid is sourced from PubChem (CID 140873197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).