5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

C59H34F3N3S — CID 121340764

IUPAC5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6ccc7c(c6)sc6ccccc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H34F3N3S/c60-59(61,62)41-24-19-35(20-25-41)38-23-28-53-50(30-38)51-32-48-43-16-8-7-15-42(43)47-29-39(40-22-27-46-45-17-9-10-18-55(45)66-56(46)31-40)21-26-44(47)49(48)33-54(51)65(53)57-34-52(36-11-3-1-4-12-36)63-58(64-57)37-13-5-2-6-14-37/h1-34H
InChIKeyPBPLTSPVWSIEKB-UHFFFAOYSA-N
MW874.00 g/mol
LogP17.09
Rot. Bonds5

About 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 121340764) has the molecular formula C59H34F3N3S and a molecular weight of 874.00 g/mol. Its IUPAC name is 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID121340764
Molecular FormulaC59H34F3N3S
Molecular Weight874.00 g/mol
Exact Mass873.24
IUPAC Name5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6ccc7c(c6)sc6ccccc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H34F3N3S/c60-59(61,62)41-24-19-35(20-25-41)38-23-28-53-50(30-38)51-32-48-43-16-8-7-15-42(43)47-29-39(40-22-27-46-45-17-9-10-18-55(45)66-56(46)31-40)21-26-44(47)49(48)33-54(51)65(53)57-34-52(36-11-3-1-4-12-36)63-58(64-57)37-13-5-2-6-14-37/h1-34H
InChIKeyPBPLTSPVWSIEKB-UHFFFAOYSA-N
XLogP17.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.00
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 121340764) is 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is FC(F)(F)c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6ccc7c(c6)sc6ccccc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is PBPLTSPVWSIEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34F3N3S/c60-59(61,62)41-24-19-35(20-25-41)38-23-28-53-50(30-38)51-32-48-43-16-8-7-15-42(43)47-29-39(40-22-27-46-45-17-9-10-18-55(45)66-56(46)31-40)21-26-44(47)49(48)33-54(51)65(53)57-34-52(36-11-3-1-4-12-36)63-58(64-57)37-13-5-2-6-14-37/h1-34H.
What are the key properties of 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 874.00 g/mol, XLogP of 17.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121340764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).