4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C31H21BrS — CID 118532837

IUPAC4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc21
InChIInChI=1S/C31H21BrS/c1-31(2)26-16-20(9-12-22(26)23-13-11-21(32)17-27(23)31)19-10-14-28-25(15-19)24-7-3-5-18-6-4-8-29(33-28)30(18)24/h3-17H,1-2H3
InChIKeyXLOAAKJQBDNTQA-UHFFFAOYSA-N
MW505.48 g/mol
LogP9.71
Rot. Bonds1

About 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 118532837) has the molecular formula C31H21BrS and a molecular weight of 505.48 g/mol. Its IUPAC name is 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID118532837
Molecular FormulaC31H21BrS
Molecular Weight505.48 g/mol
Exact Mass504.05
IUPAC Name4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc21
InChIInChI=1S/C31H21BrS/c1-31(2)26-16-20(9-12-22(26)23-13-11-21(32)17-27(23)31)19-10-14-28-25(15-19)24-7-3-5-18-6-4-8-29(33-28)30(18)24/h3-17H,1-2H3
InChIKeyXLOAAKJQBDNTQA-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

4-(3-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532985
5-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170025956
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]fluoren-2-amine
CID 118533002
4-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031427
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
4-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177127479
12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
2-bromo-9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluorene
CID 66667960
4-(2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031425
12-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030712
4-spiro[benzo[b]fluorene-11,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015863

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 118532837) is 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is CC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc21.
What is the InChIKey of 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is XLOAAKJQBDNTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrS/c1-31(2)26-16-20(9-12-22(26)23-13-11-21(32)17-27(23)31)19-10-14-28-25(15-19)24-7-3-5-18-6-4-8-29(33-28)30(18)24/h3-17H,1-2H3.
What are the key properties of 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 505.48 g/mol, XLogP of 9.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 118532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).