1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione

C41H38O4S2 — CID 171457832

IUPAC1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCCCOc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccccc5)cc4)c2C3=O)cc1
InChIInChI=1S/C41H38O4S2/c1-2-3-4-5-6-10-27-44-30-19-23-32(24-20-30)46-36-17-11-15-34-38(36)40(42)35-16-12-18-37(39(35)41(34)43)47-33-25-21-31(22-26-33)45-28-29-13-8-7-9-14-29/h7-9,11-26H,2-6,10,27-28H2,1H3
InChIKeyKXVBHIGFRVEDPN-UHFFFAOYSA-N
MW658.89 g/mol
LogP11.08
Rot. Bonds15

About 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione

1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione (PubChem CID 171457832) has the molecular formula C41H38O4S2 and a molecular weight of 658.89 g/mol. Its IUPAC name is 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
PubChem CID171457832
Molecular FormulaC41H38O4S2
Molecular Weight658.89 g/mol
Exact Mass658.22
IUPAC Name1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
SMILESCCCCCCCCOc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccccc5)cc4)c2C3=O)cc1
InChIInChI=1S/C41H38O4S2/c1-2-3-4-5-6-10-27-44-30-19-23-32(24-20-30)46-36-17-11-15-34-38(36)40(42)35-16-12-18-37(39(35)41(34)43)47-33-25-21-31(22-26-33)45-28-29-13-8-7-9-14-29/h7-9,11-26H,2-6,10,27-28H2,1H3
InChIKeyKXVBHIGFRVEDPN-UHFFFAOYSA-N
XLogP11.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 511.08
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-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)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-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
CID 171457868
1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
CID 177280290
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-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
CID 177280300
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
phenoxymethylbenzene;tetradecane
CID 175006528
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione
CID 19969096
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
1-phenylmethoxy-4-propoxybenzene
CID 10728874

Frequently Asked Questions

What is the IUPAC name of 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione (CID 171457832) is 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione is CCCCCCCCOc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(OCc5ccccc5)cc4)c2C3=O)cc1.
What is the InChIKey of 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is KXVBHIGFRVEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O4S2/c1-2-3-4-5-6-10-27-44-30-19-23-32(24-20-30)46-36-17-11-15-34-38(36)40(42)35-16-12-18-37(39(35)41(34)43)47-33-25-21-31(22-26-33)45-28-29-13-8-7-9-14-29/h7-9,11-26H,2-6,10,27-28H2,1H3.
What are the key properties of 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione?
1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 658.89 g/mol, XLogP of 11.08, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 171457832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).