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

C56H28F6N2O2S — CID 155467465

IUPAC17,19-di(dibenzofuran-4-yl)-5,10-bis[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
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1
InChIInChI=1S/C56H28F6N2O2S/c57-55(58,59)33-21-15-29(16-22-33)31-19-25-37-43(27-31)44-28-32(30-17-23-34(24-18-30)56(60,61)62)20-26-38(44)48-47(37)63-49-50(64-48)54(42-12-6-10-40-36-8-2-4-14-46(36)66-52(40)42)67-53(49)41-11-5-9-39-35-7-1-3-13-45(35)65-51(39)41/h1-28H
InChIKeyRWBCDNULXATHCA-UHFFFAOYSA-N
MW906.91 g/mol
LogP17.66
Rot. Bonds4

About 17,19-di(dibenzofuran-4-yl)-5,10-bis[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)-5,10-bis[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 155467465) has the molecular formula C56H28F6N2O2S and a molecular weight of 906.91 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-4-yl)-5,10-bis[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)-5,10-bis[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 CID155467465
Molecular FormulaC56H28F6N2O2S
Molecular Weight906.91 g/mol
Exact Mass906.18
IUPAC Name17,19-di(dibenzofuran-4-yl)-5,10-bis[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
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1
InChIInChI=1S/C56H28F6N2O2S/c57-55(58,59)33-21-15-29(16-22-33)31-19-25-37-43(27-31)44-28-32(30-17-23-34(24-18-30)56(60,61)62)20-26-38(44)48-47(37)63-49-50(64-48)54(42-12-6-10-40-36-8-2-4-14-46(36)66-52(40)42)67-53(49)41-11-5-9-39-35-7-1-3-13-45(35)65-51(39)41/h1-28H
InChIKeyRWBCDNULXATHCA-UHFFFAOYSA-N
XLogP17.66
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.91
LogP ≤ 517.66
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)-5,10-bis[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)-5,10-bis[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)-5,10-bis[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 155467465) is 17,19-di(dibenzofuran-4-yl)-5,10-bis[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)-5,10-bis[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)-5,10-bis[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 FC(F)(F)c1ccc(-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)-5,10-bis[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 RWBCDNULXATHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F6N2O2S/c57-55(58,59)33-21-15-29(16-22-33)31-19-25-37-43(27-31)44-28-32(30-17-23-34(24-18-30)56(60,61)62)20-26-38(44)48-47(37)63-49-50(64-48)54(42-12-6-10-40-36-8-2-4-14-46(36)66-52(40)42)67-53(49)41-11-5-9-39-35-7-1-3-13-45(35)65-51(39)41/h1-28H.
What are the key properties of 17,19-di(dibenzofuran-4-yl)-5,10-bis[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)-5,10-bis[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 906.91 g/mol, XLogP of 17.66, 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)-5,10-bis[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 155467465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).