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

C22H13BrS — CID 118532985

IUPAC4-(3-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1cccc(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)c1
InChIInChI=1S/C22H13BrS/c23-17-7-1-6-15(12-17)16-10-11-20-19(13-16)18-8-2-4-14-5-3-9-21(24-20)22(14)18/h1-13H
InChIKeyPJUXHAZHKYASAU-UHFFFAOYSA-N
MW389.32 g/mol
LogP7.40
Rot. Bonds1

About 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

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 (PubChem CID 118532985) has the molecular formula C22H13BrS and a molecular weight of 389.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(3-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID118532985
Molecular FormulaC22H13BrS
Molecular Weight389.32 g/mol
Exact Mass387.99
IUPAC Name4-(3-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1cccc(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)c1
InChIInChI=1S/C22H13BrS/c23-17-7-1-6-15(12-17)16-10-11-20-19(13-16)18-8-2-4-14-5-3-9-21(24-20)22(14)18/h1-13H
InChIKeyPJUXHAZHKYASAU-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-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 177298978
2-(2-phenylphenyl)-5-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)furan
CID 177297848
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
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
12-[4-[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]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170044952
4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 139513192
4-[10-(4-fluorophenyl)anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;4-[2-(10-phenylanthracen-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;4-[3-(10-phenylanthracen-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;4-[4-(10-phenylanthracen-9-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 167555488
10-[3-(3-bromophenyl)phenyl]-7,7-dimethylbenzo[a]phenalene
CID 118532981
7-[3-(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]benzo[c]carbazole
CID 170042328
4-(7-dibenzothiophen-4-yldibenzothiophen-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 177297928
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)c1.
What is the InChIKey of 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?
The InChIKey is PJUXHAZHKYASAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrS/c23-17-7-1-6-15(12-17)16-10-11-20-19(13-16)18-8-2-4-14-5-3-9-21(24-20)22(14)18/h1-13H.
What are the key properties of 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?
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 has a molecular weight of 389.32 g/mol, XLogP of 7.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118532985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).