3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene

C34H25BrS — CID 156573307

IUPAC3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene
SMILESBrc1ccc2c(c1)sc1cc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC6CC3C64C5)ccc12
InChIInChI=1S/C34H25BrS/c35-22-7-9-25-24-8-5-20(14-29(24)36-30(25)16-22)19-6-10-28-26(13-19)23-3-1-2-4-27(23)34(28)31-12-18-11-21-15-32(34)33(21,31)17-18/h1-10,13-14,16,18,21,31-32H,11-12,15,17H2
InChIKeyFYRKHPCITDFYRM-UHFFFAOYSA-N
MW545.55 g/mol
LogP9.82
Rot. Bonds1

About 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene

3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene (PubChem CID 156573307) has the molecular formula C34H25BrS and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene.

Molecular Properties

Compound Name3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene
PubChem CID156573307
Molecular FormulaC34H25BrS
Molecular Weight545.55 g/mol
Exact Mass544.09
IUPAC Name3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene
SMILESBrc1ccc2c(c1)sc1cc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC6CC3C64C5)ccc12
InChIInChI=1S/C34H25BrS/c35-22-7-9-25-24-8-5-20(14-29(24)36-30(25)16-22)19-6-10-28-26(13-19)23-3-1-2-4-27(23)34(28)31-12-18-11-21-15-32(34)33(21,31)17-18/h1-10,13-14,16,18,21,31-32H,11-12,15,17H2
InChIKeyFYRKHPCITDFYRM-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylphenyl)dibenzothiophen-3-amine
CID 156567823
3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
CID 168803759
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
11-(2-phenylpyrimidin-4-yl)-8-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylbenzo[a]carbazole
CID 156577207
9-(3-naphthalen-2-ylquinoxalin-2-yl)-3-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-ylcarbazole
CID 156577219
N,N-bis(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N,N-bis(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine
CID 159214980
N-(4-phenylphenyl)-N-[4-[4-(3-spiro[fluorene-9,2'-tetracyclo[5.3.1.03,9.05,9]undecane]-3-ylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 156568159
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164970031
3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
CID 159086576
N-phenyl-N-(4-phenylphenyl)-7-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzothiophen-3-amine
CID 166508563
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene?
The IUPAC name of 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene (CID 156573307) is 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene.
What is the SMILES notation for 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene?
The canonical SMILES for 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene is Brc1ccc2c(c1)sc1cc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC6CC3C64C5)ccc12.
What is the InChIKey of 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene?
The InChIKey is FYRKHPCITDFYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BrS/c35-22-7-9-25-24-8-5-20(14-29(24)36-30(25)16-22)19-6-10-28-26(13-19)23-3-1-2-4-27(23)34(28)31-12-18-11-21-15-32(34)33(21,31)17-18/h1-10,13-14,16,18,21,31-32H,11-12,15,17H2.
What are the key properties of 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene?
3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene has a molecular weight of 545.55 g/mol, XLogP of 9.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene is sourced from PubChem (CID 156573307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).