1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione

C45H46O3S2 — CID 171457849

IUPAC1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCCCCc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc(CCCC)cc5)c3C4=O)cc2)cc1
InChIInChI=1S/C45H46O3S2/c1-3-5-7-8-9-10-14-33-19-21-34(22-20-33)31-48-35-25-29-37(30-26-35)50-41-18-12-16-39-43(41)45(47)38-15-11-17-40(42(38)44(39)46)49-36-27-23-32(24-28-36)13-6-4-2/h11-12,15-30H,3-10,13-14,31H2,1-2H3
InChIKeyVJLFJDIKAAJTHP-UHFFFAOYSA-N
MW698.99 g/mol
LogP12.59
Rot. Bonds17

About 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione

1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione (PubChem CID 171457849) has the molecular formula C45H46O3S2 and a molecular weight of 698.99 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione
PubChem CID171457849
Molecular FormulaC45H46O3S2
Molecular Weight698.99 g/mol
Exact Mass698.29
IUPAC Name1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCCCCc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc(CCCC)cc5)c3C4=O)cc2)cc1
InChIInChI=1S/C45H46O3S2/c1-3-5-7-8-9-10-14-33-19-21-34(22-20-33)31-48-35-25-29-37(30-26-35)50-41-18-12-16-39-43(41)45(47)38-15-11-17-40(42(38)44(39)46)49-36-27-23-32(24-28-36)13-6-4-2/h11-12,15-30H,3-10,13-14,31H2,1-2H3
InChIKeyVJLFJDIKAAJTHP-UHFFFAOYSA-N
XLogP12.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
CID 171457868
1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
CID 171457841
1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
CID 171457832
1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
CID 177280281
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
CID 177280290
1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
CID 177280300
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
1-[4-[(4-pentylphenyl)methoxy]phenyl]ethanol
CID 139765630
4-[(4-butylphenoxy)methyl]aniline
CID 115492301

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione (CID 171457849) is 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione is CCCCCCCCc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Sc5ccc(CCCC)cc5)c3C4=O)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is VJLFJDIKAAJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46O3S2/c1-3-5-7-8-9-10-14-33-19-21-34(22-20-33)31-48-35-25-29-37(30-26-35)50-41-18-12-16-39-43(41)45(47)38-15-11-17-40(42(38)44(39)46)49-36-27-23-32(24-28-36)13-6-4-2/h11-12,15-30H,3-10,13-14,31H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione?
1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 698.99 g/mol, XLogP of 12.59, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 171457849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).