buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid

C28H24BNO2 — CID 145148607

IUPACbuta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
SMILESC=CC=C.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H18BNO2.C4H6/c27-25(28)19-12-15-24-22(16-19)21-8-4-5-9-23(21)26(24)20-13-10-18(11-14-20)17-6-2-1-3-7-17;1-3-4-2/h1-16,27-28H;3-4H,1-2H2
InChIKeyFQGCPGFTHLTOBF-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.49
Rot. Bonds4

About buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid

buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid (PubChem CID 145148607) has the molecular formula C28H24BNO2 and a molecular weight of 417.32 g/mol. Its IUPAC name is buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid.

Molecular Properties

Compound Namebuta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
PubChem CID145148607
Molecular FormulaC28H24BNO2
Molecular Weight417.32 g/mol
Exact Mass417.19
IUPAC Namebuta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
SMILESC=CC=C.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H18BNO2.C4H6/c27-25(28)19-12-15-24-22(16-19)21-8-4-5-9-23(21)26(24)20-13-10-18(11-14-20)17-6-2-1-3-7-17;1-3-4-2/h1-16,27-28H;3-4H,1-2H2
InChIKeyFQGCPGFTHLTOBF-UHFFFAOYSA-N
XLogP5.49
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.49
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

(6,9-diphenylcarbazol-2-yl)boronic acid
CID 86770794
[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]boronic acid
CID 70661114
3-carbazol-9-yl-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 149208011
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
[6-carbazol-9-yl-9-(4-methoxyphenyl)carbazol-3-yl]boronic acid
CID 140873138
[9-(3-phenylphenyl)carbazol-2-yl]boronic acid
CID 135743560
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-[4-[4-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590322
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118231210
hydride;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 163952243

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid?
The IUPAC name of buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid (CID 145148607) is buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid.
What is the SMILES notation for buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid?
The canonical SMILES for buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid is C=CC=C.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid?
The InChIKey is FQGCPGFTHLTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BNO2.C4H6/c27-25(28)19-12-15-24-22(16-19)21-8-4-5-9-23(21)26(24)20-13-10-18(11-14-20)17-6-2-1-3-7-17;1-3-4-2/h1-16,27-28H;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid?
buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid has a molecular weight of 417.32 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid is sourced from PubChem (CID 145148607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).