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

C37H26S — CID 170030712

IUPAC12-[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
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c6c(cccc46)-c4ccccc4S5)c3)cc21
InChIInChI=1S/C37H26S/c1-37(2)32-15-5-3-11-27(32)28-18-17-24(22-33(28)37)23-9-7-10-25(21-23)26-19-20-35-36-30(26)13-8-14-31(36)29-12-4-6-16-34(29)38-35/h3-22H,1-2H3
InChIKeyTZIHCGZZJARLSF-UHFFFAOYSA-N
MW502.68 g/mol
LogP10.61
Rot. Bonds2

About 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

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 (PubChem CID 170030712) has the molecular formula C37H26S and a molecular weight of 502.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID170030712
Molecular FormulaC37H26S
Molecular Weight502.68 g/mol
Exact Mass502.18
IUPAC Name12-[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
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c6c(cccc46)-c4ccccc4S5)c3)cc21
InChIInChI=1S/C37H26S/c1-37(2)32-15-5-3-11-27(32)28-18-17-24(22-33(28)37)23-9-7-10-25(21-23)26-19-20-35-36-30(26)13-8-14-31(36)29-12-4-6-16-34(29)38-35/h3-22H,1-2H3
InChIKeyTZIHCGZZJARLSF-UHFFFAOYSA-N
XLogP10.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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
3-[3-(9,9-dimethylfluoren-2-yl)-5-fluoranthen-3-ylphenyl]fluoranthene
CID 166019404
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
CID 166805524
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-[6-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]fluoranthene
CID 58569042
3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58250850
3-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-5-phenylphenyl]fluoranthene
CID 58569427
3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569543
9,9-dimethyl-2-(3-naphthalen-1-ylphenyl)-7-[4-[4-[4-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]fluorene
CID 58881002
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5c6c(cccc46)-c4ccccc4S5)c3)cc21.
What is the InChIKey of 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?
The InChIKey is TZIHCGZZJARLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26S/c1-37(2)32-15-5-3-11-27(32)28-18-17-24(22-33(28)37)23-9-7-10-25(21-23)26-19-20-35-36-30(26)13-8-14-31(36)29-12-4-6-16-34(29)38-35/h3-22H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 502.68 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170030712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).