17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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

C56H31F3N2O2S — CID 155466918

IUPAC17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1
InChIInChI=1S/C56H31F3N2O2S/c1-30-16-18-31(19-17-30)33-22-26-38-44(28-33)45-29-34(32-20-24-35(25-21-32)56(57,58)59)23-27-39(45)49-48(38)60-50-51(61-49)55(43-13-7-11-41-37-9-3-5-15-47(37)63-53(41)43)64-54(50)42-12-6-10-40-36-8-2-4-14-46(36)62-52(40)42/h2-29H,1H3
InChIKeyMMRHJFYAFSGCKS-UHFFFAOYSA-N
MW852.94 g/mol
LogP16.94
Rot. Bonds4

About 17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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)-5-(4-methylphenyl)-10-[4-(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 155466918) has the molecular formula C56H31F3N2O2S and a molecular weight of 852.94 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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)-5-(4-methylphenyl)-10-[4-(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 CID155466918
Molecular FormulaC56H31F3N2O2S
Molecular Weight852.94 g/mol
Exact Mass852.21
IUPAC Name17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1
InChIInChI=1S/C56H31F3N2O2S/c1-30-16-18-31(19-17-30)33-22-26-38-44(28-33)45-29-34(32-20-24-35(25-21-32)56(57,58)59)23-27-39(45)49-48(38)60-50-51(61-49)55(43-13-7-11-41-37-9-3-5-15-47(37)63-53(41)43)64-54(50)42-12-6-10-40-36-8-2-4-14-46(36)62-52(40)42/h2-29H,1H3
InChIKeyMMRHJFYAFSGCKS-UHFFFAOYSA-N
XLogP16.94
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.94
LogP ≤ 516.94
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)-5-(4-methylphenyl)-10-[4-(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)-5-(4-methylphenyl)-10-[4-(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)-5-(4-methylphenyl)-10-[4-(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 155466918) is 17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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)-5-(4-methylphenyl)-10-[4-(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)-5-(4-methylphenyl)-10-[4-(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(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1.
What is the InChIKey of 17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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 MMRHJFYAFSGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31F3N2O2S/c1-30-16-18-31(19-17-30)33-22-26-38-44(28-33)45-29-34(32-20-24-35(25-21-32)56(57,58)59)23-27-39(45)49-48(38)60-50-51(61-49)55(43-13-7-11-41-37-9-3-5-15-47(37)63-53(41)43)64-54(50)42-12-6-10-40-36-8-2-4-14-46(36)62-52(40)42/h2-29H,1H3.
What are the key properties of 17,19-di(dibenzofuran-4-yl)-5-(4-methylphenyl)-10-[4-(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)-5-(4-methylphenyl)-10-[4-(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 852.94 g/mol, XLogP of 16.94, 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)-5-(4-methylphenyl)-10-[4-(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 155466918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).