3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene

C44H34S — CID 166805659

IUPAC3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene
SMILESC=C1c2ccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)cc2Sc2cc(-c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C44H34S/c1-26-31-18-14-29(27-16-20-39-35(22-27)33-10-6-8-12-37(33)43(39,2)3)24-41(31)45-42-25-30(15-19-32(26)42)28-17-21-40-36(23-28)34-11-7-9-13-38(34)44(40,4)5/h6-25H,1H2,2-5H3
InChIKeyYLRNLLMKZLKTDR-UHFFFAOYSA-N
MW594.82 g/mol
LogP12.16
Rot. Bonds2

About 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene

3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene (PubChem CID 166805659) has the molecular formula C44H34S and a molecular weight of 594.82 g/mol. Its IUPAC name is 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene.

Molecular Properties

Compound Name3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene
PubChem CID166805659
Molecular FormulaC44H34S
Molecular Weight594.82 g/mol
Exact Mass594.24
IUPAC Name3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene
SMILESC=C1c2ccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)cc2Sc2cc(-c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C44H34S/c1-26-31-18-14-29(27-16-20-39-35(22-27)33-10-6-8-12-37(33)43(39,2)3)24-41(31)45-42-25-30(15-19-32(26)42)28-17-21-40-36(23-28)34-11-7-9-13-38(34)44(40,4)5/h6-25H,1H2,2-5H3
InChIKeyYLRNLLMKZLKTDR-UHFFFAOYSA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
CID 166805524
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
9,9-dimethyl-3-[3-[4-(4-methylphenyl)phenyl]phenyl]fluorene
CID 156827523
10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 145441815
N-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-3-amine
CID 166659129
6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585061
3-(3-tert-butylphenyl)-9,9-dimethylfluorene
CID 167353665
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
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
ethane;6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585060

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene?
The IUPAC name of 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene (CID 166805659) is 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene.
What is the SMILES notation for 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene?
The canonical SMILES for 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene is C=C1c2ccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)cc2Sc2cc(-c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21.
What is the InChIKey of 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene?
The InChIKey is YLRNLLMKZLKTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34S/c1-26-31-18-14-29(27-16-20-39-35(22-27)33-10-6-8-12-37(33)43(39,2)3)24-41(31)45-42-25-30(15-19-32(26)42)28-17-21-40-36(23-28)34-11-7-9-13-38(34)44(40,4)5/h6-25H,1H2,2-5H3.
What are the key properties of 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene?
3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene has a molecular weight of 594.82 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene is sourced from PubChem (CID 166805659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).