benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene

C46H36O6S2 — CID 162156911

IUPACbenzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene
SMILESC=C.C=C.O=C(OCc1ccccc1)c1ccccc1Sc1cccc2c1C(=O)c1cccc(Sc3ccccc3C(=O)OCc3ccccc3)c1C2=O
InChIInChI=1S/C42H28O6S2.2C2H4/c43-39-32-20-12-24-36(50-34-22-10-8-18-30(34)42(46)48-26-28-15-5-2-6-16-28)38(32)40(44)31-19-11-23-35(37(31)39)49-33-21-9-7-17-29(33)41(45)47-25-27-13-3-1-4-14-27;2*1-2/h1-24H,25-26H2;2*1-2H2
InChIKeyZLYICYRZDMNLML-UHFFFAOYSA-N
MW748.92 g/mol
LogP11.08
Rot. Bonds10

About benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene

benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene (PubChem CID 162156911) has the molecular formula C46H36O6S2 and a molecular weight of 748.92 g/mol. Its IUPAC name is benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene.

Molecular Properties

Compound Namebenzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene
PubChem CID162156911
Molecular FormulaC46H36O6S2
Molecular Weight748.92 g/mol
Exact Mass748.20
IUPAC Namebenzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene
SMILESC=C.C=C.O=C(OCc1ccccc1)c1ccccc1Sc1cccc2c1C(=O)c1cccc(Sc3ccccc3C(=O)OCc3ccccc3)c1C2=O
InChIInChI=1S/C42H28O6S2.2C2H4/c43-39-32-20-12-24-36(50-34-22-10-8-18-30(34)42(46)48-26-28-15-5-2-6-16-28)38(32)40(44)31-19-11-23-35(37(31)39)49-33-21-9-7-17-29(33)41(45)47-25-27-13-3-1-4-14-27;2*1-2/h1-24H,25-26H2;2*1-2H2
InChIKeyZLYICYRZDMNLML-UHFFFAOYSA-N
XLogP11.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 9-oxofluorene-4-carboxylate
CID 21241008
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7694423
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
benzyl 9H-fluorene-1-carboxylate
CID 148546959
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene
CID 91326738
benzyl 2-(2-formylphenyl)-3-methylbenzoate
CID 170993305
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene?
The IUPAC name of benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene (CID 162156911) is benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene.
What is the SMILES notation for benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene?
The canonical SMILES for benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene is C=C.C=C.O=C(OCc1ccccc1)c1ccccc1Sc1cccc2c1C(=O)c1cccc(Sc3ccccc3C(=O)OCc3ccccc3)c1C2=O.
What is the InChIKey of benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene?
The InChIKey is ZLYICYRZDMNLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O6S2.2C2H4/c43-39-32-20-12-24-36(50-34-22-10-8-18-30(34)42(46)48-26-28-15-5-2-6-16-28)38(32)40(44)31-19-11-23-35(37(31)39)49-33-21-9-7-17-29(33)41(45)47-25-27-13-3-1-4-14-27;2*1-2/h1-24H,25-26H2;2*1-2H2.
What are the key properties of benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene?
benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene has a molecular weight of 748.92 g/mol, XLogP of 11.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene is sourced from PubChem (CID 162156911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).