4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole

C58H72B2N4O4S — CID 102221956

IUPAC4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5CCCCCCCC)c4nsnc34)ccc21
InChIInChI=1S/C58H72B2N4O4S/c1-11-13-15-17-19-21-33-63-49-29-23-39(35-45(49)47-37-41(25-31-51(47)63)59-65-55(3,4)56(5,6)66-59)43-27-28-44(54-53(43)61-69-62-54)40-24-30-50-46(36-40)48-38-42(60-67-57(7,8)58(9,10)68-60)26-32-52(48)64(50)34-22-20-18-16-14-12-2/h23-32,35-38H,11-22,33-34H2,1-10H3
InChIKeyAHZXFWNWBZJMMB-UHFFFAOYSA-N
MW942.93 g/mol
LogP14.56
Rot. Bonds18

About 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole

4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole (PubChem CID 102221956) has the molecular formula C58H72B2N4O4S and a molecular weight of 942.93 g/mol. Its IUPAC name is 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole
PubChem CID102221956
Molecular FormulaC58H72B2N4O4S
Molecular Weight942.93 g/mol
Exact Mass942.55
IUPAC Name4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5CCCCCCCC)c4nsnc34)ccc21
InChIInChI=1S/C58H72B2N4O4S/c1-11-13-15-17-19-21-33-63-49-29-23-39(35-45(49)47-37-41(25-31-51(47)63)59-65-55(3,4)56(5,6)66-59)43-27-28-44(54-53(43)61-69-62-54)40-24-30-50-46(36-40)48-38-42(60-67-57(7,8)58(9,10)68-60)26-32-52(48)64(50)34-22-20-18-16-14-12-2/h23-32,35-38H,11-22,33-34H2,1-10H3
InChIKeyAHZXFWNWBZJMMB-UHFFFAOYSA-N
XLogP14.56
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.93
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole
CID 132575953
9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 171665990
7-octyl-4,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 155887929
5,10,15,20-tetrakis(9-hexadecyl-6-iodocarbazol-3-yl)-21,22,23,24-tetrahydroporphyrin
CID 123910023
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 46738015
3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
CID 132603981
4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane
CID 140887341
N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 170936081
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
2-[5,5-dibutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b][1]benzogermol-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139037624
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
[4-[9-(6-methylheptyl)carbazol-2-yl]-2,1,3-benzothiadiazol-7-yl]boronic acid
CID 141414822

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 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) is 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole is CCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5CCCCCCCC)c4nsnc34)ccc21.
What is the InChIKey of 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole?
The InChIKey is AHZXFWNWBZJMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72B2N4O4S/c1-11-13-15-17-19-21-33-63-49-29-23-39(35-45(49)47-37-41(25-31-51(47)63)59-65-55(3,4)56(5,6)66-59)43-27-28-44(54-53(43)61-69-62-54)40-24-30-50-46(36-40)48-38-42(60-67-57(7,8)58(9,10)68-60)26-32-52(48)64(50)34-22-20-18-16-14-12-2/h23-32,35-38H,11-22,33-34H2,1-10H3.
What are the key properties of 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole?
4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole has a molecular weight of 942.93 g/mol, XLogP of 14.56, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 102221956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).