3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C15H14BBrN2 — CID 143539452

IUPAC3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESC=C(Br)/C(=C\C)B1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C15H14BBrN2/c1-3-12(10(2)17)16-18-13-8-4-6-11-7-5-9-14(19-16)15(11)13/h3-9,18-19H,2H2,1H3/b12-3+
InChIKeyTUVNUJXHBLFROQ-KGVSQERTSA-N
MW313.01 g/mol
LogP4.56
Rot. Bonds2

About 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 143539452) has the molecular formula C15H14BBrN2 and a molecular weight of 313.01 g/mol. Its IUPAC name is 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID143539452
Molecular FormulaC15H14BBrN2
Molecular Weight313.01 g/mol
Exact Mass312.04
IUPAC Name3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESC=C(Br)/C(=C\C)B1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C15H14BBrN2/c1-3-12(10(2)17)16-18-13-8-4-6-11-7-5-9-14(19-16)15(11)13/h3-9,18-19H,2H2,1H3/b12-3+
InChIKeyTUVNUJXHBLFROQ-KGVSQERTSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.01
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
3-(2-methylpropyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102313638
[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid
CID 140881583
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
5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one
CID 154712387
2,3-Dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine
CID 46868449
3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 177440124
N-methyl-1,3-dihydroperimidin-2-imine;hydrochloride
CID 137007043
3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide
CID 54433913
pyrene;zirconium
CID 175873743
3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 177418003
12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
CID 46837361

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 143539452) is 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-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-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is C=C(Br)/C(=C\C)B1Nc2cccc3cccc(c23)N1.
What is the InChIKey of 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is TUVNUJXHBLFROQ-KGVSQERTSA-N. The full InChI is InChI=1S/C15H14BBrN2/c1-3-12(10(2)17)16-18-13-8-4-6-11-7-5-9-14(19-16)15(11)13/h3-9,18-19H,2H2,1H3/b12-3+.
What are the key properties of 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 313.01 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-2-bromopenta-1,3-dien-3-yl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 143539452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).