[2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid

C28H22BNO2 — CID 145280946

IUPAC[2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESOB(O)C1CC=CC=C1c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C28H22BNO2/c31-29(32)25-11-5-3-8-22(25)20-13-16-21(17-14-20)30-26-12-6-4-10-24(26)28-23-9-2-1-7-19(23)15-18-27(28)30/h1-10,12-18,25,31-32H,11H2
InChIKeyHYKMFZVOMPFCOI-UHFFFAOYSA-N
MW415.30 g/mol
LogP6.12
Rot. Bonds3

About [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid

[2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 145280946) has the molecular formula C28H22BNO2 and a molecular weight of 415.30 g/mol. Its IUPAC name is [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID145280946
Molecular FormulaC28H22BNO2
Molecular Weight415.30 g/mol
Exact Mass415.17
IUPAC Name[2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESOB(O)C1CC=CC=C1c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C28H22BNO2/c31-29(32)25-11-5-3-8-22(25)20-13-16-21(17-14-20)30-26-12-6-4-10-24(26)28-23-9-2-1-7-19(23)15-18-27(28)30/h1-10,12-18,25,31-32H,11H2
InChIKeyHYKMFZVOMPFCOI-UHFFFAOYSA-N
XLogP6.12
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]benzo[c]carbazole
CID 20781618
7-(4-carbazol-9-ylphenyl)benzo[c]carbazole
CID 70836917
4-benzo[c]carbazol-7-yl-N,N-bis(4-benzo[c]carbazol-7-ylphenyl)aniline
CID 59103397
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 130351055
3-(7-naphthalen-1-ylbenzo[c]carbazol-2-yl)-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351412
9,24-bis(4-phenylphenyl)-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146253453
7-naphthalen-2-yl-2-phenanthren-2-ylbenzo[c]carbazole
CID 130351506
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole;7-phenyl-3-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole
CID 159885247
7-[4-(10-methylphenanthren-9-yl)phenyl]benzo[c]carbazole
CID 135245301
7-naphthalen-2-yl-10-(7-naphthalen-2-ylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 118919598
2-(7-naphthalen-1-ylbenzo[c]carbazol-3-yl)-7-(4-phenylphenyl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 160886256

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid (CID 145280946) is [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid is OB(O)C1CC=CC=C1c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.
What is the InChIKey of [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is HYKMFZVOMPFCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BNO2/c31-29(32)25-11-5-3-8-22(25)20-13-16-21(17-14-20)30-26-12-6-4-10-24(26)28-23-9-2-1-7-19(23)15-18-27(28)30/h1-10,12-18,25,31-32H,11H2.
What are the key properties of [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid?
[2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 415.30 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzo[c]carbazol-7-ylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 145280946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).