[4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid

C26H28BN3O2S — CID 141414822

IUPAC[4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid
SMILESCC(C)CCCCCn1c2ccccc2c2ccc(-c3ccc(B(O)O)c4nsnc34)cc21
InChIInChI=1S/C26H28BN3O2S/c1-17(2)8-4-3-7-15-30-23-10-6-5-9-20(23)21-12-11-18(16-24(21)30)19-13-14-22(27(31)32)26-25(19)28-33-29-26/h5-6,9-14,16-17,31-32H,3-4,7-8,15H2,1-2H3
InChIKeyWMLHROYWWIYCKH-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.36
Rot. Bonds8

About [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid

[4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid (PubChem CID 141414822) has the molecular formula C26H28BN3O2S and a molecular weight of 457.41 g/mol. Its IUPAC name is [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid.

Molecular Properties

Compound Name[4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid
PubChem CID141414822
Molecular FormulaC26H28BN3O2S
Molecular Weight457.41 g/mol
Exact Mass457.20
IUPAC Name[4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid
SMILESCC(C)CCCCCn1c2ccccc2c2ccc(-c3ccc(B(O)O)c4nsnc34)cc21
InChIInChI=1S/C26H28BN3O2S/c1-17(2)8-4-3-7-15-30-23-10-6-5-9-20(23)21-12-11-18(16-24(21)30)19-13-14-22(27(31)32)26-25(19)28-33-29-26/h5-6,9-14,16-17,31-32H,3-4,7-8,15H2,1-2H3
InChIKeyWMLHROYWWIYCKH-UHFFFAOYSA-N
XLogP5.36
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

9-(4-methylpentyl)carbazole
CID 153073309
9-(4-bromobutyl)-2-[9-(4-bromobutyl)carbazol-2-yl]carbazole
CID 141391758
3-naphthalen-1-yl-9-[6-(3-naphthalen-1-ylcarbazol-9-yl)hexyl]carbazole
CID 102196206
4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole
CID 102221956
CID 163999637
CID 163999637
3-iodo-9-[6-(3-iodocarbazol-9-yl)hexyl]carbazole
CID 69197277
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
4,7-bis[5-(9-octylcarbazol-3-yl)thiophen-2-yl]-4,7-dihydro-2,1,3-benzothiadiazole
CID 134391337
4-[2-(9-butylcarbazol-2-yl)-8-methyl-3-phenylquinoxalin-5-yl]-10-methyl-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 89432281
benzene;9-octylcarbazole
CID 175067369
3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
CID 132603981

Frequently Asked Questions

What is the IUPAC name of [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid?
The IUPAC name of [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid (CID 141414822) is [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid.
What is the SMILES notation for [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid?
The canonical SMILES for [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid is CC(C)CCCCCn1c2ccccc2c2ccc(-c3ccc(B(O)O)c4nsnc34)cc21.
What is the InChIKey of [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid?
The InChIKey is WMLHROYWWIYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BN3O2S/c1-17(2)8-4-3-7-15-30-23-10-6-5-9-20(23)21-12-11-18(16-24(21)30)19-13-14-22(27(31)32)26-25(19)28-33-29-26/h5-6,9-14,16-17,31-32H,3-4,7-8,15H2,1-2H3.
What are the key properties of [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid?
[4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid has a molecular weight of 457.41 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid is sourced from PubChem (CID 141414822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).