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

C46H48O4S2 — CID 171457868

IUPAC1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccc(COCCCC)cc5)cc4)c2C3=O)cc1
InChIInChI=1S/C46H48O4S2/c1-3-5-7-8-9-10-13-33-22-26-37(27-23-33)51-41-16-11-14-39-43(41)45(47)40-15-12-17-42(44(40)46(39)48)52-38-28-24-36(25-29-38)50-32-35-20-18-34(19-21-35)31-49-30-6-4-2/h11-12,14-29H,3-10,13,30-32H2,1-2H3
InChIKeyHOHGKPMFYCIJFX-UHFFFAOYSA-N
MW729.02 g/mol
LogP12.56
Rot. Bonds19

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

1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 171457868) has the molecular formula C46H48O4S2 and a molecular weight of 729.02 g/mol. Its IUPAC name is 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
PubChem CID171457868
Molecular FormulaC46H48O4S2
Molecular Weight729.02 g/mol
Exact Mass728.30
IUPAC Name1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccc(COCCCC)cc5)cc4)c2C3=O)cc1
InChIInChI=1S/C46H48O4S2/c1-3-5-7-8-9-10-13-33-22-26-37(27-23-33)51-41-16-11-14-39-43(41)45(47)40-15-12-17-42(44(40)46(39)48)52-38-28-24-36(25-29-38)50-32-35-20-18-34(19-21-35)31-49-30-6-4-2/h11-12,14-29H,3-10,13,30-32H2,1-2H3
InChIKeyHOHGKPMFYCIJFX-UHFFFAOYSA-N
XLogP12.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione with MolForge

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Related Compounds

1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione
CID 171457849
1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
CID 171457832
1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
CID 171457841
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-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
1-hexoxy-4-pentylbenzene
CID 54277450
1-decyl-4-[(4-decylphenyl)methoxymethyl]benzene
CID 154488983
4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211797
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione (CID 171457868) is 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione is CCCCCCCCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccc(COCCCC)cc5)cc4)c2C3=O)cc1.
What is the InChIKey of 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is HOHGKPMFYCIJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48O4S2/c1-3-5-7-8-9-10-13-33-22-26-37(27-23-33)51-41-16-11-14-39-43(41)45(47)40-15-12-17-42(44(40)46(39)48)52-38-28-24-36(25-29-38)50-32-35-20-18-34(19-21-35)31-49-30-6-4-2/h11-12,14-29H,3-10,13,30-32H2,1-2H3.
What are the key properties of 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione?
1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 729.02 g/mol, XLogP of 12.56, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 171457868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).