2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene

C41H30S — CID 166805524

IUPAC2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
SMILESC=C1c2ccccc2Sc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4)c3)cc21
InChIInChI=1S/C41H30S/c1-26-33-14-5-7-17-39(33)42-40-21-19-31(24-36(26)40)29-12-8-10-27(22-29)28-11-9-13-30(23-28)32-18-20-35-34-15-4-6-16-37(34)41(2,3)38(35)25-32/h4-25H,1H2,2-3H3
InChIKeyZVDWMYQQRWMZEL-UHFFFAOYSA-N
MW554.76 g/mol
LogP11.52
Rot. Bonds3

About 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene

2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene (PubChem CID 166805524) has the molecular formula C41H30S and a molecular weight of 554.76 g/mol. Its IUPAC name is 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene.

Molecular Properties

Compound Name2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
PubChem CID166805524
Molecular FormulaC41H30S
Molecular Weight554.76 g/mol
Exact Mass554.21
IUPAC Name2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
SMILESC=C1c2ccccc2Sc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4)c3)cc21
InChIInChI=1S/C41H30S/c1-26-33-14-5-7-17-39(33)42-40-21-19-31(24-36(26)40)29-12-8-10-27(22-29)28-11-9-13-30(23-28)32-18-20-35-34-15-4-6-16-37(34)41(2,3)38(35)25-32/h4-25H,1H2,2-3H3
InChIKeyZVDWMYQQRWMZEL-UHFFFAOYSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene
CID 166805659
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-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]-9,9-dimethylfluorene
CID 58881198
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
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-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-(2,5-diphenylphenyl)-9,9-dimethylfluorene
CID 58881189
2-[4-[4-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-9,9-dimethyl-7-(2-phenylphenyl)fluorene
CID 58880971
CID 140720702
CID 140720702
2-[4-(9,9-dimethylfluoren-2-yl)-3-phenylphenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146187818
2-[(2Z)-3,3-dimethyl-1-methylidene-2-prop-2-enylideneinden-5-yl]-9,9-dimethylfluorene
CID 59027683
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-[7-(2,3-diphenylphenyl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881223

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene?
The IUPAC name of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene (CID 166805524) is 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene.
What is the SMILES notation for 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene?
The canonical SMILES for 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene is C=C1c2ccccc2Sc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4)c3)cc21.
What is the InChIKey of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene?
The InChIKey is ZVDWMYQQRWMZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30S/c1-26-33-14-5-7-17-39(33)42-40-21-19-31(24-36(26)40)29-12-8-10-27(22-29)28-11-9-13-30(23-28)32-18-20-35-34-15-4-6-16-37(34)41(2,3)38(35)25-32/h4-25H,1H2,2-3H3.
What are the key properties of 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene?
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene has a molecular weight of 554.76 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene is sourced from PubChem (CID 166805524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).