17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene

C58H32F6N2O2S — CID 162012803

IUPAC17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C58H32F6N2O2S/c1-29-17-21-35(46(25-29)58(62,63)64)32-19-23-37-36-22-18-31(34-24-20-33(26-30(34)2)57(59,60)61)27-44(36)49-50(45(37)28-32)66-52-51(65-49)55(42-13-7-11-40-38-9-3-5-15-47(38)67-53(40)42)69-56(52)43-14-8-12-41-39-10-4-6-16-48(39)68-54(41)43/h3-28H,1-2H3
InChIKeyXXNPMYBIRLBRNG-UHFFFAOYSA-N
MW934.96 g/mol
LogP18.27
Rot. Bonds4

About 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene

17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene (PubChem CID 162012803) has the molecular formula C58H32F6N2O2S and a molecular weight of 934.96 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene.

Molecular Properties

Compound Name17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene
PubChem CID162012803
Molecular FormulaC58H32F6N2O2S
Molecular Weight934.96 g/mol
Exact Mass934.21
IUPAC Name17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C58H32F6N2O2S/c1-29-17-21-35(46(25-29)58(62,63)64)32-19-23-37-36-22-18-31(34-24-20-33(26-30(34)2)57(59,60)61)27-44(36)49-50(45(37)28-32)66-52-51(65-49)55(42-13-7-11-40-38-9-3-5-15-47(38)67-53(40)42)69-56(52)43-14-8-12-41-39-10-4-6-16-48(39)68-54(41)43/h3-28H,1-2H3
InChIKeyXXNPMYBIRLBRNG-UHFFFAOYSA-N
XLogP18.27
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.96
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene?
The IUPAC name of 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene (CID 162012803) is 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene.
What is the SMILES notation for 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene?
The canonical SMILES for 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene?
The InChIKey is XXNPMYBIRLBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32F6N2O2S/c1-29-17-21-35(46(25-29)58(62,63)64)32-19-23-37-36-22-18-31(34-24-20-33(26-30(34)2)57(59,60)61)27-44(36)49-50(45(37)28-32)66-52-51(65-49)55(42-13-7-11-40-38-9-3-5-15-47(38)67-53(40)42)69-56(52)43-14-8-12-41-39-10-4-6-16-48(39)68-54(41)43/h3-28H,1-2H3.
What are the key properties of 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene?
17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene has a molecular weight of 934.96 g/mol, XLogP of 18.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)phenyl]-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-decaene is sourced from PubChem (CID 162012803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).