5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran

C42H31BrO2 — CID 157381043

IUPAC5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2c1cc(Br)c1c2oc2ccccc21.CC1(C)c2ccccc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C21H15BrO.C21H16O/c1-21(2)14-9-5-3-7-12(14)18-15(21)11-16(22)19-13-8-4-6-10-17(13)23-20(18)19;1-21(2)16-9-5-3-8-15(16)19-17(21)12-11-14-13-7-4-6-10-18(13)22-20(14)19/h3-11H,1-2H3;3-12H,1-2H3
InChIKeyBKWQBFADVBPPAF-UHFFFAOYSA-N
MW647.61 g/mol
LogP12.55
Rot. Bonds

About 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran

5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran (PubChem CID 157381043) has the molecular formula C42H31BrO2 and a molecular weight of 647.61 g/mol. Its IUPAC name is 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran.

Molecular Properties

Compound Name5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
PubChem CID157381043
Molecular FormulaC42H31BrO2
Molecular Weight647.61 g/mol
Exact Mass646.15
IUPAC Name5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2c1cc(Br)c1c2oc2ccccc21.CC1(C)c2ccccc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C21H15BrO.C21H16O/c1-21(2)14-9-5-3-7-12(14)18-15(21)11-16(22)19-13-8-4-6-10-17(13)23-20(18)19;1-21(2)16-9-5-3-8-15(16)19-17(21)12-11-14-13-7-4-6-10-18(13)22-20(14)19/h3-11H,1-2H3;3-12H,1-2H3
InChIKeyBKWQBFADVBPPAF-UHFFFAOYSA-N
XLogP12.55
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran with MolForge

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Related Compounds

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
12,22-dibromo-15,15,19,19-tetramethyl-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2,5,7,9,11,13,17,20(25),21,23,26-dodecaene
CID 142355688
7,7-dimethyl-5-(10-naphthalen-1-ylanthracen-9-yl)fluoreno[4,3-b][1]benzofuran
CID 122415730
7,7-dimethylfluoreno[2,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran;12,12-dimethylfluoreno[1,2-b][1]benzofuran;12,12-dimethylfluoreno[2,1-b][1]benzofuran
CID 159580171
5',9'-dibromospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122634674
11,11-dimethyl-6-pyren-1-ylfluoreno[3,2-b][1]benzofuran
CID 169035279
4-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]dibenzofuran
CID 59195028
10-(3-dibenzofuran-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 118553057
N-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-10-amine
CID 142515805
11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran
CID 169035157
N-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-10-amine
CID 118405235
5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 146523096

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran?
The IUPAC name of 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran (CID 157381043) is 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran.
What is the SMILES notation for 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran?
The canonical SMILES for 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran is CC1(C)c2ccccc2-c2c1cc(Br)c1c2oc2ccccc21.CC1(C)c2ccccc2-c2c1ccc1c2oc2ccccc21.
What is the InChIKey of 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran?
The InChIKey is BKWQBFADVBPPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO.C21H16O/c1-21(2)14-9-5-3-7-12(14)18-15(21)11-16(22)19-13-8-4-6-10-17(13)23-20(18)19;1-21(2)16-9-5-3-8-15(16)19-17(21)12-11-14-13-7-4-6-10-18(13)22-20(14)19/h3-11H,1-2H3;3-12H,1-2H3.
What are the key properties of 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran?
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran has a molecular weight of 647.61 g/mol, XLogP of 12.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran is sourced from PubChem (CID 157381043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).