12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione

C24H20F2N2S — CID 135360731

IUPAC12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(F)c(F)c1
InChIInChI=1S/C24H20F2N2S/c1-24(2)11-19-23(20(29)12-24)21(13-5-6-15(25)16(26)10-13)22-14-4-3-9-27-17(14)7-8-18(22)28-19/h3-10,21,28H,11-12H2,1-2H3
InChIKeyOWUSHDZKWJODPP-UHFFFAOYSA-N
MW406.50 g/mol
LogP6.51
Rot. Bonds1

About 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione

12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione (PubChem CID 135360731) has the molecular formula C24H20F2N2S and a molecular weight of 406.50 g/mol. Its IUPAC name is 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione.

Molecular Properties

Compound Name12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione
PubChem CID135360731
Molecular FormulaC24H20F2N2S
Molecular Weight406.50 g/mol
Exact Mass406.13
IUPAC Name12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(F)c(F)c1
InChIInChI=1S/C24H20F2N2S/c1-24(2)11-19-23(20(29)12-24)21(13-5-6-15(25)16(26)10-13)22-14-4-3-9-27-17(14)7-8-18(22)28-19/h3-10,21,28H,11-12H2,1-2H3
InChIKeyOWUSHDZKWJODPP-UHFFFAOYSA-N
XLogP6.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione?
The IUPAC name of 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione (CID 135360731) is 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione.
What is the SMILES notation for 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione?
The canonical SMILES for 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione is CC1(C)CC(=S)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(F)c(F)c1.
What is the InChIKey of 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione?
The InChIKey is OWUSHDZKWJODPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2S/c1-24(2)11-19-23(20(29)12-24)21(13-5-6-15(25)16(26)10-13)22-14-4-3-9-27-17(14)7-8-18(22)28-19/h3-10,21,28H,11-12H2,1-2H3.
What are the key properties of 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione?
12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione has a molecular weight of 406.50 g/mol, XLogP of 6.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-difluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthroline-11-thione is sourced from PubChem (CID 135360731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).