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

C31H22S — CID 170016222

IUPAC12-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3S4)cc21
InChIInChI=1S/C31H22S/c1-31(2)26-12-5-3-8-21(26)22-15-14-19(18-27(22)31)20-16-17-29-30-24(20)10-7-11-25(30)23-9-4-6-13-28(23)32-29/h3-18H,1-2H3
InChIKeyCKQPOKGEBPYLPK-UHFFFAOYSA-N
MW426.58 g/mol
LogP8.94
Rot. Bonds1

About 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

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 (PubChem CID 170016222) has the molecular formula C31H22S and a molecular weight of 426.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID170016222
Molecular FormulaC31H22S
Molecular Weight426.58 g/mol
Exact Mass426.14
IUPAC Name12-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3S4)cc21
InChIInChI=1S/C31H22S/c1-31(2)26-12-5-3-8-21(26)22-15-14-19(18-27(22)31)20-16-17-29-30-24(20)10-7-11-25(30)23-9-4-6-13-28(23)32-29/h3-18H,1-2H3
InChIKeyCKQPOKGEBPYLPK-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]fluoranthene
CID 58569056
3-[3-(9,9-dimethylfluoren-2-yl)-5-fluoranthen-3-ylphenyl]fluoranthene
CID 166019404
12-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-2-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170036855
12-(3-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030715
7,15-bis(9,9-dimethylfluoren-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 118145607
12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030895
3-[6-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]fluoranthene
CID 58569042
12-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126941
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
CID 166805524
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3S4)cc21.
What is the InChIKey of 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?
The InChIKey is CKQPOKGEBPYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22S/c1-31(2)26-12-5-3-8-21(26)22-15-14-19(18-27(22)31)20-16-17-29-30-24(20)10-7-11-25(30)23-9-4-6-13-28(23)32-29/h3-18H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 426.58 g/mol, XLogP of 8.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170016222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).