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

C48H28BrN3O2S — CID 146250996

IUPAC4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-n3c4c(c5cc(-c6ccc7c(c6)oc6ccccc67)ccc53)CC(c3ccc5c(c3)oc3ccccc35)C=C4)cc2)c2nsnc12
InChIInChI=1S/C48H28BrN3O2S/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/h1-23,25-26,29H,24H2
InChIKeyUHQFRKAQBAMHIU-UHFFFAOYSA-N
MW790.74 g/mol
LogP13.88
Rot. Bonds4

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

4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole (PubChem CID 146250996) has the molecular formula C48H28BrN3O2S and a molecular weight of 790.74 g/mol. Its IUPAC name is 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
PubChem CID146250996
Molecular FormulaC48H28BrN3O2S
Molecular Weight790.74 g/mol
Exact Mass789.11
IUPAC Name4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-n3c4c(c5cc(-c6ccc7c(c6)oc6ccccc67)ccc53)CC(c3ccc5c(c3)oc3ccccc35)C=C4)cc2)c2nsnc12
InChIInChI=1S/C48H28BrN3O2S/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/h1-23,25-26,29H,24H2
InChIKeyUHQFRKAQBAMHIU-UHFFFAOYSA-N
XLogP13.88
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.74
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
CID 146251196
3-[8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenyl-3,4-dihydrocarbazole
CID 166953173
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
9-[8-[3,6-bis(6-phenyl-2-pyridinyl)-3,4-dihydrocarbazol-9-yl]dibenzofuran-2-yl]-3,6-bis(6-phenyl-2-pyridinyl)carbazole
CID 163450848
2-(4-methylphenyl)-5-[4-[3-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 71086025
(4-dibenzofuran-2-ylphenyl)-diphenyl-(9-phenyl-3,4-dihydrocarbazol-3-yl)-λ4-sulfane
CID 146671592
9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole
CID 89046059
3-dibenzofuran-2-yl-9-[8-(2-dibenzofuran-2-ylphenyl)dibenzofuran-2-yl]carbazole;3-dibenzofuran-2-yl-9-[8-[2-(9-phenylcarbazol-3-yl)phenyl]-8,9-dihydrodibenzofuran-2-yl]carbazole;3-[9-[8-(2-dibenzofuran-2-ylphenyl)dibenzofuran-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[8-[2-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-2-yl]carbazole
CID 158139841
3-[(4Z)-1-(cyclohexen-1-yl)-6-methylidene-2,3-dihydro-1-benzazocin-8-yl]-9-(8-phenyldibenzofuran-2-yl)-3,4-dihydrocarbazole
CID 174296892
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
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole (CID 146250996) is 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc(-n3c4c(c5cc(-c6ccc7c(c6)oc6ccccc67)ccc53)CC(c3ccc5c(c3)oc3ccccc35)C=C4)cc2)c2nsnc12.
What is the InChIKey of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
The InChIKey is UHQFRKAQBAMHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BrN3O2S/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/h1-23,25-26,29H,24H2.
What are the key properties of 4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole?
4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole has a molecular weight of 790.74 g/mol, XLogP of 13.88, 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)-3,4-dihydrocarbazol-9-yl]phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 146250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).