2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene

C48H44Br4N2OS2 — CID 160945597

IUPAC2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(-c3nc4ccc(Br)cc4s3)cc21.CCC1(CC)c2cc(Br)ccc2-c2ccc(OC)cc21.Nc1ccc(Br)cc1S
InChIInChI=1S/C24H19Br2NS.C18H19BrO.C6H6BrNS/c1-3-24(4-2)19-11-14(23-27-21-10-7-16(26)13-22(21)28-23)5-8-17(19)18-9-6-15(25)12-20(18)24;1-4-18(5-2)16-10-12(19)6-8-14(16)15-9-7-13(20-3)11-17(15)18;7-4-1-2-5(8)6(9)3-4/h5-13H,3-4H2,1-2H3;6-11H,4-5H2,1-3H3;1-3,9H,8H2
InChIKeySVBHRBNCNWEGDO-UHFFFAOYSA-N
MW1048.64 g/mol
LogP16.44
Rot. Bonds6

About 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene

2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene (PubChem CID 160945597) has the molecular formula C48H44Br4N2OS2 and a molecular weight of 1048.64 g/mol. Its IUPAC name is 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene.

Molecular Properties

Compound Name2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene
PubChem CID160945597
Molecular FormulaC48H44Br4N2OS2
Molecular Weight1048.64 g/mol
Exact Mass1043.96
IUPAC Name2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(-c3nc4ccc(Br)cc4s3)cc21.CCC1(CC)c2cc(Br)ccc2-c2ccc(OC)cc21.Nc1ccc(Br)cc1S
InChIInChI=1S/C24H19Br2NS.C18H19BrO.C6H6BrNS/c1-3-24(4-2)19-11-14(23-27-21-10-7-16(26)13-22(21)28-23)5-8-17(19)18-9-6-15(25)12-20(18)24;1-4-18(5-2)16-10-12(19)6-8-14(16)15-9-7-13(20-3)11-17(15)18;7-4-1-2-5(8)6(9)3-4/h5-13H,3-4H2,1-2H3;6-11H,4-5H2,1-3H3;1-3,9H,8H2
InChIKeySVBHRBNCNWEGDO-UHFFFAOYSA-N
XLogP16.44
TPSA48.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.64
LogP ≤ 516.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
2-(9,9-diethyl-7-ethynylfluoren-2-yl)-6-ethynyl-1,3-benzothiazole;bis(gold(1+));bis(trimethylphosphanium)
CID 156628173
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine
CID 143584898
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
ethane;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-2-methylaniline
CID 142942990
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole
CID 135336264

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene?
The IUPAC name of 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene (CID 160945597) is 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene.
What is the SMILES notation for 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene?
The canonical SMILES for 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene is CCC1(CC)c2cc(Br)ccc2-c2ccc(-c3nc4ccc(Br)cc4s3)cc21.CCC1(CC)c2cc(Br)ccc2-c2ccc(OC)cc21.Nc1ccc(Br)cc1S.
What is the InChIKey of 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene?
The InChIKey is SVBHRBNCNWEGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2NS.C18H19BrO.C6H6BrNS/c1-3-24(4-2)19-11-14(23-27-21-10-7-16(26)13-22(21)28-23)5-8-17(19)18-9-6-15(25)12-20(18)24;1-4-18(5-2)16-10-12(19)6-8-14(16)15-9-7-13(20-3)11-17(15)18;7-4-1-2-5(8)6(9)3-4/h5-13H,3-4H2,1-2H3;6-11H,4-5H2,1-3H3;1-3,9H,8H2.
What are the key properties of 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene?
2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene has a molecular weight of 1048.64 g/mol, XLogP of 16.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene is sourced from PubChem (CID 160945597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).