5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]

C37H18Br2OS — CID 129193384

IUPAC5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3c1ccc1c3oc3ccccc31)c1cc(Br)c3c(sc4ccccc43)c1-2
InChIInChI=1S/C37H18Br2OS/c38-19-13-14-23-27(17-19)37(28-18-29(39)34-24-9-3-6-12-31(24)41-36(34)33(23)28)25-10-4-1-8-22(25)32-26(37)16-15-21-20-7-2-5-11-30(20)40-35(21)32/h1-18H
InChIKeyXOPHOBACPFQCLT-UHFFFAOYSA-N
MW670.43 g/mol
LogP11.82
Rot. Bonds

About 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]

5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole] (PubChem CID 129193384) has the molecular formula C37H18Br2OS and a molecular weight of 670.43 g/mol. Its IUPAC name is 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole].

Molecular Properties

Compound Name5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
PubChem CID129193384
Molecular FormulaC37H18Br2OS
Molecular Weight670.43 g/mol
Exact Mass667.94
IUPAC Name5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3c1ccc1c3oc3ccccc31)c1cc(Br)c3c(sc4ccccc43)c1-2
InChIInChI=1S/C37H18Br2OS/c38-19-13-14-23-27(17-19)37(28-18-29(39)34-24-9-3-6-12-31(24)41-36(34)33(23)28)25-10-4-1-8-22(25)32-26(37)16-15-21-20-7-2-5-11-30(20)40-35(21)32/h1-18H
InChIKeyXOPHOBACPFQCLT-UHFFFAOYSA-N
XLogP11.82
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.43
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole] with MolForge

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Related Compounds

5',9'-dibromospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122634674
12,18-dibromospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
CID 129194034
12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 167303441
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
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 157381043
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
4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493
4-(4-bromo-9-dibenzofuran-4-ylfluoren-9-yl)dibenzofuran
CID 142453719
11',17'-dibromospiro[[1]benzofuro[3,2-c]xanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]
CID 134571716
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole;2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-yl-1,3,5-triazine
CID 158855685
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;N-(3,5-diphenylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 164985809
5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
CID 163730206

Frequently Asked Questions

What is the IUPAC name of 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]?
The IUPAC name of 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole] (CID 129193384) is 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole].
What is the SMILES notation for 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]?
The canonical SMILES for 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole] is Brc1ccc2c(c1)C1(c3ccccc3-c3c1ccc1c3oc3ccccc31)c1cc(Br)c3c(sc4ccccc43)c1-2.
What is the InChIKey of 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]?
The InChIKey is XOPHOBACPFQCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18Br2OS/c38-19-13-14-23-27(17-19)37(28-18-29(39)34-24-9-3-6-12-31(24)41-36(34)33(23)28)25-10-4-1-8-22(25)32-26(37)16-15-21-20-7-2-5-11-30(20)40-35(21)32/h1-18H.
What are the key properties of 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]?
5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole] has a molecular weight of 670.43 g/mol, XLogP of 11.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole] is sourced from PubChem (CID 129193384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).