1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione

C46H48N2O3S — CID 59222153

IUPAC1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(Oc4ccc(Nc5ccccc5)c5c4C(=O)c4c(N)ccc(SCCC)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C46H48N2O3S/c1-3-5-7-10-30-13-15-31(16-14-30)32-17-19-33(20-18-32)34-21-23-36(24-22-34)51-39-27-26-38(48-35-11-8-6-9-12-35)42-43(39)45(49)41-37(47)25-28-40(52-29-4-2)44(41)46(42)50/h6,8-9,11-12,17-28,30-31,48H,3-5,7,10,13-16,29,47H2,1-2H3
InChIKeyYKGLZFNRQBDRDQ-UHFFFAOYSA-N
MW708.97 g/mol
LogP12.60
Rot. Bonds13

About 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione

1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione (PubChem CID 59222153) has the molecular formula C46H48N2O3S and a molecular weight of 708.97 g/mol. Its IUPAC name is 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione
PubChem CID59222153
Molecular FormulaC46H48N2O3S
Molecular Weight708.97 g/mol
Exact Mass708.34
IUPAC Name1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(Oc4ccc(Nc5ccccc5)c5c4C(=O)c4c(N)ccc(SCCC)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C46H48N2O3S/c1-3-5-7-10-30-13-15-31(16-14-30)32-17-19-33(20-18-32)34-21-23-36(24-22-34)51-39-27-26-38(48-35-11-8-6-9-12-35)42-43(39)45(49)41-37(47)25-28-40(52-29-4-2)44(41)46(42)50/h6,8-9,11-12,17-28,30-31,48H,3-5,7,10,13-16,29,47H2,1-2H3
InChIKeyYKGLZFNRQBDRDQ-UHFFFAOYSA-N
XLogP12.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
1,4-bis[(4-tert-butylphenyl)sulfanyl]-5-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,5-bis(4-methylanilino)-4-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,4,5-tris[(4-methylphenyl)sulfanyl]-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 162128416
4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 170778624
1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione
CID 59342766
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
CID 172539118
4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]hydrazinyl]naphthalen-1-amine
CID 70650941
2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 172539133
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione
CID 172539135
4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
CID 172539125
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione (CID 59222153) is 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione is CCCCCC1CCC(c2ccc(-c3ccc(Oc4ccc(Nc5ccccc5)c5c4C(=O)c4c(N)ccc(SCCC)c4C5=O)cc3)cc2)CC1.
What is the InChIKey of 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione?
The InChIKey is YKGLZFNRQBDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O3S/c1-3-5-7-10-30-13-15-31(16-14-30)32-17-19-33(20-18-32)34-21-23-36(24-22-34)51-39-27-26-38(48-35-11-8-6-9-12-35)42-43(39)45(49)41-37(47)25-28-40(52-29-4-2)44(41)46(42)50/h6,8-9,11-12,17-28,30-31,48H,3-5,7,10,13-16,29,47H2,1-2H3.
What are the key properties of 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione?
1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione has a molecular weight of 708.97 g/mol, XLogP of 12.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 59222153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).