5-(1-benzothiophen-7-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

C55H32F3N3S — CID 121340775

IUPAC5-(1-benzothiophen-7-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(-c6cccc7ccsc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C55H32F3N3S/c56-55(57,58)39-22-18-33(19-23-39)37-21-25-50-47(28-37)48-30-45-42-16-8-7-15-41(42)44-29-38(40-17-9-14-35-26-27-62-53(35)40)20-24-43(44)46(45)31-51(48)61(50)52-32-49(34-10-3-1-4-11-34)59-54(60-52)36-12-5-2-6-13-36/h1-32H
InChIKeyGSXQPYRNOOJTMM-UHFFFAOYSA-N
MW823.94 g/mol
LogP15.93
Rot. Bonds5

About 5-(1-benzothiophen-7-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-(1-benzothiophen-7-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 121340775) has the molecular formula C55H32F3N3S and a molecular weight of 823.94 g/mol. Its IUPAC name is 5-(1-benzothiophen-7-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-(1-benzothiophen-7-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 CID121340775
Molecular FormulaC55H32F3N3S
Molecular Weight823.94 g/mol
Exact Mass823.23
IUPAC Name5-(1-benzothiophen-7-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(-c6cccc7ccsc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C55H32F3N3S/c56-55(57,58)39-22-18-33(19-23-39)37-21-25-50-47(28-37)48-30-45-42-16-8-7-15-41(42)44-29-38(40-17-9-14-35-26-27-62-53(35)40)20-24-43(44)46(45)31-51(48)61(50)52-32-49(34-10-3-1-4-11-34)59-54(60-52)36-12-5-2-6-13-36/h1-32H
InChIKeyGSXQPYRNOOJTMM-UHFFFAOYSA-N
XLogP15.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.94
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1-benzothiophen-7-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-(1-benzothiophen-7-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-(1-benzothiophen-7-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 121340775) is 5-(1-benzothiophen-7-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-(1-benzothiophen-7-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-(1-benzothiophen-7-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(-c6cccc7ccsc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-(1-benzothiophen-7-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 GSXQPYRNOOJTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32F3N3S/c56-55(57,58)39-22-18-33(19-23-39)37-21-25-50-47(28-37)48-30-45-42-16-8-7-15-41(42)44-29-38(40-17-9-14-35-26-27-62-53(35)40)20-24-43(44)46(45)31-51(48)61(50)52-32-49(34-10-3-1-4-11-34)59-54(60-52)36-12-5-2-6-13-36/h1-32H.
What are the key properties of 5-(1-benzothiophen-7-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-(1-benzothiophen-7-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 823.94 g/mol, XLogP of 15.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-7-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 121340775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).