4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene

C25H14F2S3 — CID 163587112

IUPAC4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
SMILESCc1cc2c(s1)c1cc(-c3ccc(F)cc3)sc1c1cc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C25H14F2S3/c1-13-10-18-23(28-13)19-11-21(14-2-6-16(26)7-3-14)30-25(19)20-12-22(29-24(18)20)15-4-8-17(27)9-5-15/h2-12H,1H3
InChIKeyGMKCFLAKWKJMRX-UHFFFAOYSA-N
MW448.58 g/mol
LogP9.25
Rot. Bonds2

About 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene

4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene (PubChem CID 163587112) has the molecular formula C25H14F2S3 and a molecular weight of 448.58 g/mol. Its IUPAC name is 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene.

Molecular Properties

Compound Name4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
PubChem CID163587112
Molecular FormulaC25H14F2S3
Molecular Weight448.58 g/mol
Exact Mass448.02
IUPAC Name4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
SMILESCc1cc2c(s1)c1cc(-c3ccc(F)cc3)sc1c1cc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C25H14F2S3/c1-13-10-18-23(28-13)19-11-21(14-2-6-16(26)7-3-14)30-25(19)20-12-22(29-24(18)20)15-4-8-17(27)9-5-15/h2-12H,1H3
InChIKeyGMKCFLAKWKJMRX-UHFFFAOYSA-N
XLogP9.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene with MolForge

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Related Compounds

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ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate
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4,11-bis(4-methylphenyl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
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2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
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CID 58224212

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
The IUPAC name of 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene (CID 163587112) is 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene.
What is the SMILES notation for 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
The canonical SMILES for 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene is Cc1cc2c(s1)c1cc(-c3ccc(F)cc3)sc1c1cc(-c3ccc(F)cc3)sc21.
What is the InChIKey of 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
The InChIKey is GMKCFLAKWKJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F2S3/c1-13-10-18-23(28-13)19-11-21(14-2-6-16(26)7-3-14)30-25(19)20-12-22(29-24(18)20)15-4-8-17(27)9-5-15/h2-12H,1H3.
What are the key properties of 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene has a molecular weight of 448.58 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene is sourced from PubChem (CID 163587112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).