2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole

C26H32B2N4 — CID 139149094

IUPAC2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole
SMILESCCN1B(c2ccc(B3N(CC)c4ccccc4N3CC)cc2)N(CC)c2ccccc21
InChIInChI=1S/C26H32B2N4/c1-5-29-23-13-9-10-14-24(23)30(6-2)27(29)21-17-19-22(20-18-21)28-31(7-3)25-15-11-12-16-26(25)32(28)8-4/h9-20H,5-8H2,1-4H3
InChIKeyBPWVISHOQVOCDE-UHFFFAOYSA-N
MW422.19 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole

2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole (PubChem CID 139149094) has the molecular formula C26H32B2N4 and a molecular weight of 422.19 g/mol. Its IUPAC name is 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole
PubChem CID139149094
Molecular FormulaC26H32B2N4
Molecular Weight422.19 g/mol
Exact Mass422.28
IUPAC Name2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole
SMILESCCN1B(c2ccc(B3N(CC)c4ccccc4N3CC)cc2)N(CC)c2ccccc21
InChIInChI=1S/C26H32B2N4/c1-5-29-23-13-9-10-14-24(23)30(6-2)27(29)21-17-19-22(20-18-21)28-31(7-3)25-15-11-12-16-26(25)32(28)8-4/h9-20H,5-8H2,1-4H3
InChIKeyBPWVISHOQVOCDE-UHFFFAOYSA-N
XLogP3.81
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
CID 161478408
2-chloro-1,3-diethyl-2H-benzimidazole
CID 69082202
1,3-diethyl-2-methylidenebenzimidazole
CID 13297425
CID 139238345
CID 139238345
1,3-diethyl-2-iodo-2H-benzimidazole
CID 67548155
N-[[2-(1,2,4-triazol-4-yl)phenyl]methyl]ethanamine
CID 62267367
ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
CID 139109508
N-methyl-1-[2-(1,2,4-triazol-4-yl)phenyl]methanamine
CID 62267365
N-(2-methylpentan-3-yl)-2-pyrrolidin-1-ylaniline
CID 43781177
2-ethyl-5-[(4-ethyl-2,3-dihydroquinoxalin-1-yl)methyl]-1,3,4-oxadiazole
CID 126787764
1-ethyl-3-methyl-5-N-[1-(2-methylphenyl)ethyl]pyrazole-4,5-diamine
CID 66013032
1-ethyl-3-methyl-2-methylidenequinoxaline
CID 118214538

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole?
The IUPAC name of 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole (CID 139149094) is 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole is CCN1B(c2ccc(B3N(CC)c4ccccc4N3CC)cc2)N(CC)c2ccccc21.
What is the InChIKey of 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole?
The InChIKey is BPWVISHOQVOCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32B2N4/c1-5-29-23-13-9-10-14-24(23)30(6-2)27(29)21-17-19-22(20-18-21)28-31(7-3)25-15-11-12-16-26(25)32(28)8-4/h9-20H,5-8H2,1-4H3.
What are the key properties of 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole?
2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole has a molecular weight of 422.19 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 139149094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).