3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C25H21BN2 — CID 101468858

IUPAC3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc(-c2ccccc2/C=C/B2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C25H21BN2/c1-18-12-14-20(15-13-18)22-9-3-2-6-19(22)16-17-26-27-23-10-4-7-21-8-5-11-24(28-26)25(21)23/h2-17,27-28H,1H3/b17-16+
InChIKeyYLBACFCZROAJDD-WUKNDPDISA-N
MW360.27 g/mol
LogP6.39
Rot. Bonds3

About 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 101468858) has the molecular formula C25H21BN2 and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID101468858
Molecular FormulaC25H21BN2
Molecular Weight360.27 g/mol
Exact Mass360.18
IUPAC Name3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc(-c2ccccc2/C=C/B2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C25H21BN2/c1-18-12-14-20(15-13-18)22-9-3-2-6-19(22)16-17-26-27-23-10-4-7-21-8-5-11-24(28-26)25(21)23/h2-17,27-28H,1H3/b17-16+
InChIKeyYLBACFCZROAJDD-WUKNDPDISA-N
XLogP6.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.27
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Related Compounds

3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 71306564
4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]naphthalen-1-yl]phenyl]-N-phenylaniline
CID 169016081
1-phenyl-2-[(E)-2-(2-phenylphenyl)ethenyl]benzene
CID 13307769
fluoranthene;toluene
CID 173324369
7,12-bis(4-methylphenyl)-8,11-diphenylbenzo[k]fluoranthene
CID 158890209
1-iodo-2-(4-methylphenyl)acenaphthylene
CID 132837531
1,2-bis[2-(2-phenylphenyl)ethenyl]benzene
CID 141477153
N-[[2-(4-methylphenyl)phenyl]methylideneamino]aniline
CID 169382251
1-phenyl-2-[(Z)-prop-1-enyl]benzene
CID 143027726
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
4-methyl-N-[4-[(E)-2-[2-[2-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 67043605
2-fluoro-3-(4-methylphenyl)benzaldehyde
CID 171367900

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 101468858) is 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is Cc1ccc(-c2ccccc2/C=C/B2Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is YLBACFCZROAJDD-WUKNDPDISA-N. The full InChI is InChI=1S/C25H21BN2/c1-18-12-14-20(15-13-18)22-9-3-2-6-19(22)16-17-26-27-23-10-4-7-21-8-5-11-24(28-26)25(21)23/h2-17,27-28H,1H3/b17-16+.
What are the key properties of 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 360.27 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-(4-methylphenyl)phenyl]ethenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 101468858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).