methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate

C58H34N2O4S3 — CID 155466916

IUPACmethyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C(=O)OC)ccc1c1nc3c(-c4ccc5sc6ccccc6c5c4)sc(-c4ccc5sc6ccccc6c5c4)c3nc21
InChIInChI=1S/C58H34N2O4S3/c1-63-57(61)41-15-5-3-11-35(41)31-19-23-39-43(27-31)44-28-32(36-12-4-6-16-42(36)58(62)64-2)20-24-40(44)52-51(39)59-53-54(60-52)56(34-22-26-50-46(30-34)38-14-8-10-18-48(38)66-50)67-55(53)33-21-25-49-45(29-33)37-13-7-9-17-47(37)65-49/h3-30H,1-2H3
InChIKeyFDSTUALCMOLCEE-UHFFFAOYSA-N
MW919.12 g/mol
LogP16.13
Rot. Bonds6

About methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate

methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate (PubChem CID 155466916) has the molecular formula C58H34N2O4S3 and a molecular weight of 919.12 g/mol. Its IUPAC name is methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate
PubChem CID155466916
Molecular FormulaC58H34N2O4S3
Molecular Weight919.12 g/mol
Exact Mass918.17
IUPAC Namemethyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C(=O)OC)ccc1c1nc3c(-c4ccc5sc6ccccc6c5c4)sc(-c4ccc5sc6ccccc6c5c4)c3nc21
InChIInChI=1S/C58H34N2O4S3/c1-63-57(61)41-15-5-3-11-35(41)31-19-23-39-43(27-31)44-28-32(36-12-4-6-16-42(36)58(62)64-2)20-24-40(44)52-51(39)59-53-54(60-52)56(34-22-26-50-46(30-34)38-14-8-10-18-48(38)66-50)67-55(53)33-21-25-49-45(29-33)37-13-7-9-17-47(37)65-49/h3-30H,1-2H3
InChIKeyFDSTUALCMOLCEE-UHFFFAOYSA-N
XLogP16.13
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate?
The IUPAC name of methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate (CID 155466916) is methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate.
What is the SMILES notation for methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate?
The canonical SMILES for methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate is COC(=O)c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C(=O)OC)ccc1c1nc3c(-c4ccc5sc6ccccc6c5c4)sc(-c4ccc5sc6ccccc6c5c4)c3nc21.
What is the InChIKey of methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate?
The InChIKey is FDSTUALCMOLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2O4S3/c1-63-57(61)41-15-5-3-11-35(41)31-19-23-39-43(27-31)44-28-32(36-12-4-6-16-42(36)58(62)64-2)20-24-40(44)52-51(39)59-53-54(60-52)56(34-22-26-50-46(30-34)38-14-8-10-18-48(38)66-50)67-55(53)33-21-25-49-45(29-33)37-13-7-9-17-47(37)65-49/h3-30H,1-2H3.
What are the key properties of methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate?
methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate has a molecular weight of 919.12 g/mol, XLogP of 16.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[17,19-di(dibenzothiophen-2-yl)-10-(2-methoxycarbonylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-5-yl]benzoate is sourced from PubChem (CID 155466916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).