[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid

C30H26BNO2 — CID 170567798

IUPAC[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(B(O)O)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C30H26BNO2/c1-3-10-23(4-2)24-15-19-27(20-16-24)32(28-21-17-26(18-22-28)31(33)34)30-14-9-8-13-29(30)25-11-6-5-7-12-25/h3-22,33-34H,1-2H2/b23-10+
InChIKeyFWUIINORDQFPJC-AUEPDCJTSA-N
MW443.36 g/mol
LogP6.26
Rot. Bonds8

About [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid

[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid (PubChem CID 170567798) has the molecular formula C30H26BNO2 and a molecular weight of 443.36 g/mol. Its IUPAC name is [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid
PubChem CID170567798
Molecular FormulaC30H26BNO2
Molecular Weight443.36 g/mol
Exact Mass443.21
IUPAC Name[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(B(O)O)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C30H26BNO2/c1-3-10-23(4-2)24-15-19-27(20-16-24)32(28-21-17-26(18-22-28)31(33)34)30-14-9-8-13-29(30)25-11-6-5-7-12-25/h3-22,33-34H,1-2H2/b23-10+
InChIKeyFWUIINORDQFPJC-AUEPDCJTSA-N
XLogP6.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-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
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid
CID 174096421
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
2,3,5,6-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
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline
CID 145242810
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-10,10,12,12-tetramethyl-4-phenyl-N-(4-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 142541092
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol
CID 144913860
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine
CID 156706503
N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 155112365
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid?
The IUPAC name of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid (CID 170567798) is [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid.
What is the SMILES notation for [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid?
The canonical SMILES for [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid is C=C/C=C(\C=C)c1ccc(N(c2ccc(B(O)O)cc2)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid?
The InChIKey is FWUIINORDQFPJC-AUEPDCJTSA-N. The full InChI is InChI=1S/C30H26BNO2/c1-3-10-23(4-2)24-15-19-27(20-16-24)32(28-21-17-26(18-22-28)31(33)34)30-14-9-8-13-29(30)25-11-6-5-7-12-25/h3-22,33-34H,1-2H2/b23-10+.
What are the key properties of [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid?
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid has a molecular weight of 443.36 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid is sourced from PubChem (CID 170567798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).