1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

C35H32FNO2S — CID 143268284

IUPAC1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCNc1cccc2c1C(=O)c1cccc(Sc3ccc(-c4ccc(C5CCC(C)CC5)cc4F)cc3)c1C2=O
InChIInChI=1S/C35H32FNO2S/c1-3-37-30-8-4-6-27-32(30)34(38)28-7-5-9-31(33(28)35(27)39)40-25-17-14-23(15-18-25)26-19-16-24(20-29(26)36)22-12-10-21(2)11-13-22/h4-9,14-22,37H,3,10-13H2,1-2H3
InChIKeyAGOXWWRSUJVRCN-UHFFFAOYSA-N
MW549.71 g/mol
LogP9.14
Rot. Bonds6

About 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (PubChem CID 143268284) has the molecular formula C35H32FNO2S and a molecular weight of 549.71 g/mol. Its IUPAC name is 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
PubChem CID143268284
Molecular FormulaC35H32FNO2S
Molecular Weight549.71 g/mol
Exact Mass549.21
IUPAC Name1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCNc1cccc2c1C(=O)c1cccc(Sc3ccc(-c4ccc(C5CCC(C)CC5)cc4F)cc3)c1C2=O
InChIInChI=1S/C35H32FNO2S/c1-3-37-30-8-4-6-27-32(30)34(38)28-7-5-9-31(33(28)35(27)39)40-25-17-14-23(15-18-25)26-19-16-24(20-29(26)36)22-12-10-21(2)11-13-22/h4-9,14-22,37H,3,10-13H2,1-2H3
InChIKeyAGOXWWRSUJVRCN-UHFFFAOYSA-N
XLogP9.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
CID 143482080
1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate
CID 59641497
1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211743
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
S-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]thiohydroxylamine
CID 145312714
1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 91439286
1-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]sulfanyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5,8-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
CID 142211755
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
CID 58660670
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (CID 143268284) is 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is CCNc1cccc2c1C(=O)c1cccc(Sc3ccc(-c4ccc(C5CCC(C)CC5)cc4F)cc3)c1C2=O.
What is the InChIKey of 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is AGOXWWRSUJVRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO2S/c1-3-37-30-8-4-6-27-32(30)34(38)28-7-5-9-31(33(28)35(27)39)40-25-17-14-23(15-18-25)26-19-16-24(20-29(26)36)22-12-10-21(2)11-13-22/h4-9,14-22,37H,3,10-13H2,1-2H3.
What are the key properties of 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 549.71 g/mol, XLogP of 9.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 143268284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).