(5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid

C16H12BN3O2 — CID 164839371

IUPAC(5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid
SMILESOB(O)c1ncc2c(n1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C16H12BN3O2/c21-17(22)16-18-10-14-15(19-16)12-8-4-5-9-13(12)20(14)11-6-2-1-3-7-11/h1-10,21-22H
InChIKeyBBDYFNDMTLBJJI-UHFFFAOYSA-N
MW289.10 g/mol
LogP1.25
Rot. Bonds2

About (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid

(5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid (PubChem CID 164839371) has the molecular formula C16H12BN3O2 and a molecular weight of 289.10 g/mol. Its IUPAC name is (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid.

Molecular Properties

Compound Name(5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid
PubChem CID164839371
Molecular FormulaC16H12BN3O2
Molecular Weight289.10 g/mol
Exact Mass289.10
IUPAC Name(5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid
SMILESOB(O)c1ncc2c(n1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C16H12BN3O2/c21-17(22)16-18-10-14-15(19-16)12-8-4-5-9-13(12)20(14)11-6-2-1-3-7-11/h1-10,21-22H
InChIKeyBBDYFNDMTLBJJI-UHFFFAOYSA-N
XLogP1.25
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 51.25
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-phenylcarbazol-4-yl)boronic acid
CID 90057429
(9-phenylpyrido[2,3-b]indol-2-yl)boronic acid
CID 146014442
11-[2-[3,5-bis[5-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]-5-phenylindolo[3,2-b]carbazole
CID 153482869
5-phenyl-11-(1-phenylbenzimidazol-4-yl)indolo[3,2-b]carbazole
CID 118487924
ethane;(9-phenylcarbazol-4-yl)boronic acid
CID 178110282
9-phenylcarbazole;pyridine
CID 158880805
ethane;9-methylcarbazole;9-phenylcarbazole
CID 159293304
2-carbazol-9-yl-9-phenylcarbazole
CID 118335086
23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
CID 140956768
11-(4-phenanthro[9,10-b]pyrazin-3-ylphenyl)-5-phenylindolo[3,2-b]carbazole
CID 138533157
7-(phenanthren-2-ylmethyl)-5-phenylpyrimido[5,4-b]indole
CID 163770167
[4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane
CID 123670536

Frequently Asked Questions

What is the IUPAC name of (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid?
The IUPAC name of (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid (CID 164839371) is (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid.
What is the SMILES notation for (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid?
The canonical SMILES for (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid is OB(O)c1ncc2c(n1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid?
The InChIKey is BBDYFNDMTLBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN3O2/c21-17(22)16-18-10-14-15(19-16)12-8-4-5-9-13(12)20(14)11-6-2-1-3-7-11/h1-10,21-22H.
What are the key properties of (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid?
(5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid has a molecular weight of 289.10 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenylpyrimido[5,4-b]indol-2-yl)boronic acid is sourced from PubChem (CID 164839371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).