[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid

C18H17BO2 — CID 174096421

IUPAC[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid
SMILESC=C/C=C(\C=C)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C18H17BO2/c1-3-5-14(4-2)15-6-8-16(9-7-15)17-10-12-18(13-11-17)19(20)21/h3-13,20-21H,1-2H2/b14-5+
InChIKeyJJZHUDCZAHCCOM-LHHJGKSTSA-N
MW276.14 g/mol
LogP2.79
Rot. Bonds5

About [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid

[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid (PubChem CID 174096421) has the molecular formula C18H17BO2 and a molecular weight of 276.14 g/mol. Its IUPAC name is [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid
PubChem CID174096421
Molecular FormulaC18H17BO2
Molecular Weight276.14 g/mol
Exact Mass276.13
IUPAC Name[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid
SMILESC=C/C=C(\C=C)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C18H17BO2/c1-3-5-14(4-2)15-6-8-16(9-7-15)17-10-12-18(13-11-17)19(20)21/h3-13,20-21H,1-2H2/b14-5+
InChIKeyJJZHUDCZAHCCOM-LHHJGKSTSA-N
XLogP2.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.79
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

[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid
CID 170567798
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
CID 160604263
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475343
4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
CID 144761756
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
CID 142005838
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
N-[4-[10-[5-[10-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenyl]-N,4-diphenylaniline
CID 143567046
2,3,4,5,6-pentadeuterio-N-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)aniline;2,3,4,5,6-pentadeuterio-N-[4-[4-(2,3,4,5,6-pentadeuterio-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)anilino)phenyl]phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline;2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
CID 160604262

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid?
The IUPAC name of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid (CID 174096421) is [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid is C=C/C=C(\C=C)c1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid?
The InChIKey is JJZHUDCZAHCCOM-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H17BO2/c1-3-5-14(4-2)15-6-8-16(9-7-15)17-10-12-18(13-11-17)19(20)21/h3-13,20-21H,1-2H2/b14-5+.
What are the key properties of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid?
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid has a molecular weight of 276.14 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 174096421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).