benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene

C51H48N2O4S2 — CID 91326738

IUPACbenzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene
SMILESC=CC.C=CNc1ccc(Sc2ccccc2Cc2ccc(C=C)cc2)c2c1C(=O)c1c(Sc3ccccc3C(=O)OCc3ccccc3)ccc(NC)c1C2=O.CC
InChIInChI=1S/C46H36N2O4S2.C3H6.C2H6/c1-4-29-19-21-30(22-20-29)27-32-15-9-11-17-36(32)53-38-26-24-35(48-5-2)41-43(38)44(49)40-34(47-3)23-25-39(42(40)45(41)50)54-37-18-12-10-16-33(37)46(51)52-28-31-13-7-6-8-14-31;1-3-2;1-2/h4-26,47-48H,1-2,27-28H2,3H3;3H,1H2,2H3;1-2H3
InChIKeyJTBKOCALQMSBJI-UHFFFAOYSA-N
MW817.09 g/mol
LogP13.17
Rot. Bonds13

About benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene

benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene (PubChem CID 91326738) has the molecular formula C51H48N2O4S2 and a molecular weight of 817.09 g/mol. Its IUPAC name is benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene.

Molecular Properties

Compound Namebenzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene
PubChem CID91326738
Molecular FormulaC51H48N2O4S2
Molecular Weight817.09 g/mol
Exact Mass816.31
IUPAC Namebenzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene
SMILESC=CC.C=CNc1ccc(Sc2ccccc2Cc2ccc(C=C)cc2)c2c1C(=O)c1c(Sc3ccccc3C(=O)OCc3ccccc3)ccc(NC)c1C2=O.CC
InChIInChI=1S/C46H36N2O4S2.C3H6.C2H6/c1-4-29-19-21-30(22-20-29)27-32-15-9-11-17-36(32)53-38-26-24-35(48-5-2)41-43(38)44(49)40-34(47-3)23-25-39(42(40)45(41)50)54-37-18-12-10-16-33(37)46(51)52-28-31-13-7-6-8-14-31;1-3-2;1-2/h4-26,47-48H,1-2,27-28H2,3H3;3H,1H2,2H3;1-2H3
InChIKeyJTBKOCALQMSBJI-UHFFFAOYSA-N
XLogP13.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene with MolForge

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Related Compounds

benzyl 2-[9,10-dioxo-5-(2-phenylmethoxycarbonylphenyl)sulfanylanthracen-1-yl]sulfanylbenzoate;ethene
CID 162156911
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(4-ethenylphenyl)methyl 4-methylsulfanylthiophene-3-carboxylate
CID 172538905
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
benzyl 2,4-dibenzylbenzoate
CID 22352888
bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
CID 102160109
2-[4,5-dianilino-8-(2-carboxyphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid
CID 23498209
(4-carbamoylphenyl)methyl 2-(methylamino)benzoate
CID 18136279
2-carbamoyl-6-[(4-ethenylphenyl)methyl]benzoic acid
CID 151893733
[4-(N-(4-benzoylphenyl)-4-ethenylanilino)phenyl]methyl prop-2-enoate
CID 59935411
benzyl 9-oxofluorene-4-carboxylate
CID 21241008

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene?
The IUPAC name of 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) is benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene.
What is the SMILES notation for benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene?
The canonical SMILES for benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene is C=CC.C=CNc1ccc(Sc2ccccc2Cc2ccc(C=C)cc2)c2c1C(=O)c1c(Sc3ccccc3C(=O)OCc3ccccc3)ccc(NC)c1C2=O.CC.
What is the InChIKey of benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene?
The InChIKey is JTBKOCALQMSBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O4S2.C3H6.C2H6/c1-4-29-19-21-30(22-20-29)27-32-15-9-11-17-36(32)53-38-26-24-35(48-5-2)41-43(38)44(49)40-34(47-3)23-25-39(42(40)45(41)50)54-37-18-12-10-16-33(37)46(51)52-28-31-13-7-6-8-14-31;1-3-2;1-2/h4-26,47-48H,1-2,27-28H2,3H3;3H,1H2,2H3;1-2H3.
What are the key properties of benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene?
benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene has a molecular weight of 817.09 g/mol, XLogP of 13.17, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[8-(ethenylamino)-5-[2-[(4-ethenylphenyl)methyl]phenyl]sulfanyl-4-(methylamino)-9,10-dioxoanthracen-1-yl]sulfanylbenzoate;ethane;prop-1-ene is sourced from PubChem (CID 91326738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).