2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid

C56H30N2O6S — CID 155466881

IUPAC2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C56H30N2O6S/c59-55(60)39-15-3-1-11-31(39)29-23-25-33-34-26-24-30(32-12-2-4-16-40(32)56(61)62)28-44(34)48-47(43(33)27-29)57-49-50(58-48)54(42-20-10-18-38-36-14-6-8-22-46(36)64-52(38)42)65-53(49)41-19-9-17-37-35-13-5-7-21-45(35)63-51(37)41/h1-28H,(H,59,60)(H,61,62)
InChIKeyVLFRMIFQSQZVRW-UHFFFAOYSA-N
MW858.93 g/mol
LogP15.01
Rot. Bonds6

About 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid

2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid (PubChem CID 155466881) has the molecular formula C56H30N2O6S and a molecular weight of 858.93 g/mol. Its IUPAC name is 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid
PubChem CID155466881
Molecular FormulaC56H30N2O6S
Molecular Weight858.93 g/mol
Exact Mass858.18
IUPAC Name2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C56H30N2O6S/c59-55(60)39-15-3-1-11-31(39)29-23-25-33-34-26-24-30(32-12-2-4-16-40(32)56(61)62)28-44(34)48-47(43(33)27-29)57-49-50(58-48)54(42-20-10-18-38-36-14-6-8-22-46(36)64-52(38)42)65-53(49)41-19-9-17-37-35-13-5-7-21-45(35)63-51(37)41/h1-28H,(H,59,60)(H,61,62)
InChIKeyVLFRMIFQSQZVRW-UHFFFAOYSA-N
XLogP15.01
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.93
LogP ≤ 515.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid?
The IUPAC name of 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid (CID 155466881) is 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid.
What is the SMILES notation for 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid?
The canonical SMILES for 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.
What is the InChIKey of 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid?
The InChIKey is VLFRMIFQSQZVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N2O6S/c59-55(60)39-15-3-1-11-31(39)29-23-25-33-34-26-24-30(32-12-2-4-16-40(32)56(61)62)28-44(34)48-47(43(33)27-29)57-49-50(58-48)54(42-20-10-18-38-36-14-6-8-22-46(36)64-52(38)42)65-53(49)41-19-9-17-37-35-13-5-7-21-45(35)63-51(37)41/h1-28H,(H,59,60)(H,61,62).
What are the key properties of 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid?
2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid has a molecular weight of 858.93 g/mol, XLogP of 15.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(2-carboxyphenyl)-17,19-di(dibenzofuran-4-yl)-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-4-yl]benzoic acid is sourced from PubChem (CID 155466881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).