1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate

C37H35FNO2S- — CID 59641497

IUPAC1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate
SMILESCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)C4=CC=C/C(=N\CC)C4=C5[O-])cc3)c(F)c2)CC1
InChIInChI=1S/C37H36FNO2S/c1-3-7-23-12-14-24(15-13-23)26-18-21-28(31(38)22-26)25-16-19-27(20-17-25)42-33-11-6-9-30-35(33)37(41)29-8-5-10-32(39-4-2)34(29)36(30)40/h5-6,8-11,16-24,40H,3-4,7,12-15H2,1-2H3/p-1/b39-32+
InChIKeyOOOPOUXEOZBPTB-LETMKSKHSA-M
MW576.76 g/mol
LogP8.94
Rot. Bonds7

About 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate

1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate (PubChem CID 59641497) has the molecular formula C37H35FNO2S- and a molecular weight of 576.76 g/mol. Its IUPAC name is 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate.

Molecular Properties

Compound Name1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate
PubChem CID59641497
Molecular FormulaC37H35FNO2S-
Molecular Weight576.76 g/mol
Exact Mass576.24
IUPAC Name1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate
SMILESCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)C4=CC=C/C(=N\CC)C4=C5[O-])cc3)c(F)c2)CC1
InChIInChI=1S/C37H36FNO2S/c1-3-7-23-12-14-24(15-13-23)26-18-21-28(31(38)22-26)25-16-19-27(20-17-25)42-33-11-6-9-30-35(33)37(41)29-8-5-10-32(39-4-2)34(29)36(30)40/h5-6,8-11,16-24,40H,3-4,7,12-15H2,1-2H3/p-1/b39-32+
InChIKeyOOOPOUXEOZBPTB-LETMKSKHSA-M
XLogP8.94
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate with MolForge

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Related Compounds

1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 143268284
1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211743
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
CID 19080554
CID 19080554
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
CID 143482080
2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 70305889
[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
CID 70483645
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837

Frequently Asked Questions

What is the IUPAC name of 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate?
The IUPAC name of 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate (CID 59641497) is 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate.
What is the SMILES notation for 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate?
The canonical SMILES for 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate is CCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)C4=CC=C/C(=N\CC)C4=C5[O-])cc3)c(F)c2)CC1.
What is the InChIKey of 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate?
The InChIKey is OOOPOUXEOZBPTB-LETMKSKHSA-M. The full InChI is InChI=1S/C37H36FNO2S/c1-3-7-23-12-14-24(15-13-23)26-18-21-28(31(38)22-26)25-16-19-27(20-17-25)42-33-11-6-9-30-35(33)37(41)29-8-5-10-32(39-4-2)34(29)36(30)40/h5-6,8-11,16-24,40H,3-4,7,12-15H2,1-2H3/p-1/b39-32+.
What are the key properties of 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate?
1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate has a molecular weight of 576.76 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate is sourced from PubChem (CID 59641497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).