1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole

C63H44BrCl3O2S — CID 163916371

IUPAC1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole
SMILESCC1(C)c2cc(Cl)ccc2-c2c1ccc1c2oc2c(Br)cccc21.CC1(C)c2cc(Cl)ccc2-c2c1ccc1c2oc2ccccc21.CC1(C)c2cc(Cl)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C21H14BrClO.C21H15ClO.C21H15ClS/c1-21(2)15-9-8-13-12-4-3-5-17(22)19(12)24-20(13)18(15)14-7-6-11(23)10-16(14)21;2*1-21(2)16-10-9-14-13-5-3-4-6-18(13)23-20(14)19(16)15-8-7-12(22)11-17(15)21/h3-10H,1-2H3;2*3-11H,1-2H3
InChIKeyQWPCYANFGHPTFA-UHFFFAOYSA-N
MW1051.37 g/mol
LogP20.87
Rot. Bonds

About 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole

1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole (PubChem CID 163916371) has the molecular formula C63H44BrCl3O2S and a molecular weight of 1051.37 g/mol. Its IUPAC name is 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole.

Molecular Properties

Compound Name1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole
PubChem CID163916371
Molecular FormulaC63H44BrCl3O2S
Molecular Weight1051.37 g/mol
Exact Mass1048.13
IUPAC Name1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole
SMILESCC1(C)c2cc(Cl)ccc2-c2c1ccc1c2oc2c(Br)cccc21.CC1(C)c2cc(Cl)ccc2-c2c1ccc1c2oc2ccccc21.CC1(C)c2cc(Cl)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C21H14BrClO.C21H15ClO.C21H15ClS/c1-21(2)15-9-8-13-12-4-3-5-17(22)19(12)24-20(13)18(15)14-7-6-11(23)10-16(14)21;2*1-21(2)16-10-9-14-13-5-3-4-6-18(13)23-20(14)19(16)15-8-7-12(22)11-17(15)21/h3-10H,1-2H3;2*3-11H,1-2H3
InChIKeyQWPCYANFGHPTFA-UHFFFAOYSA-N
XLogP20.87
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.37
LogP ≤ 520.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole with MolForge

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Related Compounds

3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118098976
9-(4-dibenzofuran-4-ylphenyl)-3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118099189
10-dibenzofuran-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-4-yl-7,7-dimethylfluoreno[4,3-b][1]benzothiole;4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)dibenzofuran;10-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiole
CID 159241680
17,17,34,34-tetramethyl-6,23-dioxanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31-pentadecaene
CID 58261464
N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;N-(4-dibenzofuran-4-ylphenyl)-7,7-diphenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 159258852
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-4-amine
CID 130463180
N,N-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-amine;N-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 158046690
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
CID 134511649
2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenylpyrimidine;2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-2,6-diphenylpyridine;2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 158703539
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;7,7-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine;7,7-diphenyl-N,N-bis(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 160730060
4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyridine;2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159300913
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
CID 166503502

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole?
The IUPAC name of 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole (CID 163916371) is 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole.
What is the SMILES notation for 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole?
The canonical SMILES for 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole is CC1(C)c2cc(Cl)ccc2-c2c1ccc1c2oc2c(Br)cccc21.CC1(C)c2cc(Cl)ccc2-c2c1ccc1c2oc2ccccc21.CC1(C)c2cc(Cl)ccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole?
The InChIKey is QWPCYANFGHPTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClO.C21H15ClO.C21H15ClS/c1-21(2)15-9-8-13-12-4-3-5-17(22)19(12)24-20(13)18(15)14-7-6-11(23)10-16(14)21;2*1-21(2)16-10-9-14-13-5-3-4-6-18(13)23-20(14)19(16)15-8-7-12(22)11-17(15)21/h3-10H,1-2H3;2*3-11H,1-2H3.
What are the key properties of 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole?
1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole has a molecular weight of 1051.37 g/mol, XLogP of 20.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzofuran;9-chloro-7,7-dimethylfluoreno[4,3-b][1]benzothiole is sourced from PubChem (CID 163916371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).