4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole

C48H26BrN3O2S — CID 146251196

IUPAC4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-n3c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c4cc(-c5ccc6c(c5)oc5ccccc56)ccc43)cc2)c2nsnc12
InChIInChI=1S/C48H26BrN3O2S/c49-40-20-19-33(47-48(40)51-55-50-47)27-9-15-32(16-10-27)52-41-21-13-28(30-11-17-36-34-5-1-3-7-43(34)53-45(36)25-30)23-38(41)39-24-29(14-22-42(39)52)31-12-18-37-35-6-2-4-8-44(35)54-46(37)26-31/h1-26H
InChIKeyDXGYSWTZANHBLW-UHFFFAOYSA-N
MW788.73 g/mol
LogP14.35
Rot. Bonds4

About 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole

4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole (PubChem CID 146251196) has the molecular formula C48H26BrN3O2S and a molecular weight of 788.73 g/mol. Its IUPAC name is 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
PubChem CID146251196
Molecular FormulaC48H26BrN3O2S
Molecular Weight788.73 g/mol
Exact Mass787.09
IUPAC Name4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-n3c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c4cc(-c5ccc6c(c5)oc5ccccc56)ccc43)cc2)c2nsnc12
InChIInChI=1S/C48H26BrN3O2S/c49-40-20-19-33(47-48(40)51-55-50-47)27-9-15-32(16-10-27)52-41-21-13-28(30-11-17-36-34-5-1-3-7-43(34)53-45(36)25-30)23-38(41)39-24-29(14-22-42(39)52)31-12-18-37-35-6-2-4-8-44(35)54-46(37)26-31/h1-26H
InChIKeyDXGYSWTZANHBLW-UHFFFAOYSA-N
XLogP14.35
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.73
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
CID 146250996
7-[4-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
CID 155135954
3-dibenzofuran-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 129065102
6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146248744
3,6-bis(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole
CID 88594553
7-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 160750154
9-phenyl-3-[7-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]carbazole
CID 118565554
3-[4-(9-dibenzofuran-3-ylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)carbazole
CID 146187490
3-dibenzofuran-2-yl-9-dibenzofuran-3-ylcarbazole
CID 118504725
3-(9-dibenzofuran-3-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658931
3-dibenzofuran-3-yl-9-[3-[4-[3-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-6-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 126631973
3-[9-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142497222

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole (CID 146251196) is 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc(-n3c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c4cc(-c5ccc6c(c5)oc5ccccc56)ccc43)cc2)c2nsnc12.
What is the InChIKey of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
The InChIKey is DXGYSWTZANHBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26BrN3O2S/c49-40-20-19-33(47-48(40)51-55-50-47)27-9-15-32(16-10-27)52-41-21-13-28(30-11-17-36-34-5-1-3-7-43(34)53-45(36)25-30)23-38(41)39-24-29(14-22-42(39)52)31-12-18-37-35-6-2-4-8-44(35)54-46(37)26-31/h1-26H.
What are the key properties of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole has a molecular weight of 788.73 g/mol, XLogP of 14.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 146251196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).