17,19-di(dibenzofuran-4-yl)-4,11-bis[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

C56H28F6N2O2S — CID 155467317

IUPAC17,19-di(dibenzofuran-4-yl)-4,11-bis[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
SMILESFC(F)(F)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C56H28F6N2O2S/c57-55(58,59)43-19-5-1-11-31(43)29-23-25-33-34-26-24-30(32-12-2-6-20-44(32)56(60,61)62)28-42(34)48-47(41(33)27-29)63-49-50(64-48)54(40-18-10-16-38-36-14-4-8-22-46(36)66-52(38)40)67-53(49)39-17-9-15-37-35-13-3-7-21-45(35)65-51(37)39/h1-28H
InChIKeyMKRZQNPSOQRWDN-UHFFFAOYSA-N
MW906.91 g/mol
LogP17.66
Rot. Bonds4

About 17,19-di(dibenzofuran-4-yl)-4,11-bis[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)-4,11-bis[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 155467317) has the molecular formula C56H28F6N2O2S and a molecular weight of 906.91 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-4-yl)-4,11-bis[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)-4,11-bis[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 CID155467317
Molecular FormulaC56H28F6N2O2S
Molecular Weight906.91 g/mol
Exact Mass906.18
IUPAC Name17,19-di(dibenzofuran-4-yl)-4,11-bis[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
SMILESFC(F)(F)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C56H28F6N2O2S/c57-55(58,59)43-19-5-1-11-31(43)29-23-25-33-34-26-24-30(32-12-2-6-20-44(32)56(60,61)62)28-42(34)48-47(41(33)27-29)63-49-50(64-48)54(40-18-10-16-38-36-14-4-8-22-46(36)66-52(38)40)67-53(49)39-17-9-15-37-35-13-3-7-21-45(35)65-51(37)39/h1-28H
InChIKeyMKRZQNPSOQRWDN-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)-4,11-bis[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)-4,11-bis[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)-4,11-bis[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 155467317) is 17,19-di(dibenzofuran-4-yl)-4,11-bis[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)-4,11-bis[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)-4,11-bis[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 FC(F)(F)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.
What is the InChIKey of 17,19-di(dibenzofuran-4-yl)-4,11-bis[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 MKRZQNPSOQRWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F6N2O2S/c57-55(58,59)43-19-5-1-11-31(43)29-23-25-33-34-26-24-30(32-12-2-6-20-44(32)56(60,61)62)28-42(34)48-47(41(33)27-29)63-49-50(64-48)54(40-18-10-16-38-36-14-4-8-22-46(36)66-52(38)40)67-53(49)39-17-9-15-37-35-13-3-7-21-45(35)65-51(37)39/h1-28H.
What are the key properties of 17,19-di(dibenzofuran-4-yl)-4,11-bis[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)-4,11-bis[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 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)-4,11-bis[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 155467317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).