4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene

C58H26F12N2O2S — CID 155466885

IUPAC4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene
SMILESFC(F)(F)c1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C58H26F12N2O2S/c59-55(60,61)29-17-21-31(43(25-29)57(65,66)67)27-15-19-33-34-20-16-28(32-22-18-30(56(62,63)64)26-44(32)58(68,69)70)24-42(34)48-47(41(33)23-27)71-49-50(72-48)54(40-12-6-10-38-36-8-2-4-14-46(36)74-52(38)40)75-53(49)39-11-5-9-37-35-7-1-3-13-45(35)73-51(37)39/h1-26H
InChIKeyIMPZVNKALWFKSO-UHFFFAOYSA-N
MW1042.90 g/mol
LogP19.69
Rot. Bonds4

About 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene

4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene (PubChem CID 155466885) has the molecular formula C58H26F12N2O2S and a molecular weight of 1042.90 g/mol. Its IUPAC name is 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene.

Molecular Properties

Compound Name4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene
PubChem CID155466885
Molecular FormulaC58H26F12N2O2S
Molecular Weight1042.90 g/mol
Exact Mass1042.15
IUPAC Name4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene
SMILESFC(F)(F)c1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C58H26F12N2O2S/c59-55(60,61)29-17-21-31(43(25-29)57(65,66)67)27-15-19-33-34-20-16-28(32-22-18-30(56(62,63)64)26-44(32)58(68,69)70)24-42(34)48-47(41(33)23-27)71-49-50(72-48)54(40-12-6-10-38-36-8-2-4-14-46(36)74-52(38)40)75-53(49)39-11-5-9-37-35-7-1-3-13-45(35)73-51(37)39/h1-26H
InChIKeyIMPZVNKALWFKSO-UHFFFAOYSA-N
XLogP19.69
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.90
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene?
The IUPAC name of 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene (CID 155466885) is 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene.
What is the SMILES notation for 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene?
The canonical SMILES for 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene is FC(F)(F)c1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene?
The InChIKey is IMPZVNKALWFKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H26F12N2O2S/c59-55(60,61)29-17-21-31(43(25-29)57(65,66)67)27-15-19-33-34-20-16-28(32-22-18-30(56(62,63)64)26-44(32)58(68,69)70)24-42(34)48-47(41(33)23-27)71-49-50(72-48)54(40-12-6-10-38-36-8-2-4-14-46(36)74-52(38)40)75-53(49)39-11-5-9-37-35-7-1-3-13-45(35)73-51(37)39/h1-26H.
What are the key properties of 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene?
4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene has a molecular weight of 1042.90 g/mol, XLogP of 19.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[2,4-bis(trifluoromethyl)phenyl]-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-decaene is sourced from PubChem (CID 155466885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).