5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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

C60H35F3N2S — CID 121340748

IUPAC5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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)c2)cc1
InChIInChI=1S/C60H35F3N2S/c61-60(62,63)42-24-19-36(20-25-42)39-23-28-56-52(30-39)53-34-50-45-16-8-7-15-44(45)49-29-40(41-22-27-48-47-17-9-10-18-58(47)66-59(48)31-41)21-26-46(49)51(50)35-57(53)65(56)43-32-54(37-11-3-1-4-12-37)64-55(33-43)38-13-5-2-6-14-38/h1-35H
InChIKeyLUNCHLRNTDJIBT-UHFFFAOYSA-N
MW873.02 g/mol
LogP17.69
Rot. Bonds5

About 5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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-diphenyl-4-pyridinyl)-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 121340748) has the molecular formula C60H35F3N2S and a molecular weight of 873.02 g/mol. Its IUPAC name is 5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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-diphenyl-4-pyridinyl)-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 CID121340748
Molecular FormulaC60H35F3N2S
Molecular Weight873.02 g/mol
Exact Mass872.25
IUPAC Name5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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)c2)cc1
InChIInChI=1S/C60H35F3N2S/c61-60(62,63)42-24-19-36(20-25-42)39-23-28-56-52(30-39)53-34-50-45-16-8-7-15-44(45)49-29-40(41-22-27-48-47-17-9-10-18-58(47)66-59(48)31-41)21-26-46(49)51(50)35-57(53)65(56)43-32-54(37-11-3-1-4-12-37)64-55(33-43)38-13-5-2-6-14-38/h1-35H
InChIKeyLUNCHLRNTDJIBT-UHFFFAOYSA-N
XLogP17.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.02
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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-diphenyl-4-pyridinyl)-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-diphenyl-4-pyridinyl)-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 121340748) is 5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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-diphenyl-4-pyridinyl)-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-diphenyl-4-pyridinyl)-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)c2)cc1.
What is the InChIKey of 5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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 LUNCHLRNTDJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35F3N2S/c61-60(62,63)42-24-19-36(20-25-42)39-23-28-56-52(30-39)53-34-50-45-16-8-7-15-44(45)49-29-40(41-22-27-48-47-17-9-10-18-58(47)66-59(48)31-41)21-26-46(49)51(50)35-57(53)65(56)43-32-54(37-11-3-1-4-12-37)64-55(33-43)38-13-5-2-6-14-38/h1-35H.
What are the key properties of 5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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-diphenyl-4-pyridinyl)-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 873.02 g/mol, XLogP of 17.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-3-yl-23-(2,6-diphenyl-4-pyridinyl)-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 121340748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).