21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C47H32N2OSSi — CID 162482875

IUPAC21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc([Si]2(c3ccccc3)c3ccccc3N(c3cccc(Oc4cccc(-c5ccccn5)c4)c3)c3ccc4sc5ccccc5c4c32)cc1
InChIInChI=1S/C47H32N2OSSi/c1-3-19-37(20-4-1)52(38-21-5-2-6-22-38)45-27-10-8-25-41(45)49(42-28-29-44-46(47(42)52)39-23-7-9-26-43(39)51-44)34-16-14-18-36(32-34)50-35-17-13-15-33(31-35)40-24-11-12-30-48-40/h1-32H
InChIKeyCYTYQDFYOATNMV-UHFFFAOYSA-N
MW700.94 g/mol
LogP10.07
Rot. Bonds6

About 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 162482875) has the molecular formula C47H32N2OSSi and a molecular weight of 700.94 g/mol. Its IUPAC name is 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID162482875
Molecular FormulaC47H32N2OSSi
Molecular Weight700.94 g/mol
Exact Mass700.20
IUPAC Name21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc([Si]2(c3ccccc3)c3ccccc3N(c3cccc(Oc4cccc(-c5ccccn5)c4)c3)c3ccc4sc5ccccc5c4c32)cc1
InChIInChI=1S/C47H32N2OSSi/c1-3-19-37(20-4-1)52(38-21-5-2-6-22-38)45-27-10-8-25-41(45)49(42-28-29-44-46(47(42)52)39-23-7-9-26-43(39)51-44)34-16-14-18-36(32-34)50-35-17-13-15-33(31-35)40-24-11-12-30-48-40/h1-32H
InChIKeyCYTYQDFYOATNMV-UHFFFAOYSA-N
XLogP10.07
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.94
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140954625
14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-thia-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
CID 140953290
14,14,21-triphenyl-9-[3-(3-pyridin-2-ylphenoxy)phenyl]-9,11,21-triaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
CID 140953596
5,10-diphenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazasiline
CID 140752665
[3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140953984
14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140952181
11-imidazo[1,2-f]phenanthridin-11-yloxy-21,21-diphenyl-14-pyridin-2-yl-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
CID 140954000
2-(3-pyridin-3-yloxyphenyl)pyridine
CID 123250920
14-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-3-oxa-14,16-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
CID 140954488
17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 140952035
diphenyl-(3-pyridin-2-ylphenyl)-[3-(9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]silane
CID 140953211
8-(3-pyridin-2-ylphenoxy)-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 168721165

Frequently Asked Questions

What is the IUPAC name of 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 162482875) is 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3cccc(Oc4cccc(-c5ccccn5)c4)c3)c3ccc4sc5ccccc5c4c32)cc1.
What is the InChIKey of 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is CYTYQDFYOATNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2OSSi/c1-3-19-37(20-4-1)52(38-21-5-2-6-22-38)45-27-10-8-25-41(45)49(42-28-29-44-46(47(42)52)39-23-7-9-26-43(39)51-44)34-16-14-18-36(32-34)50-35-17-13-15-33(31-35)40-24-11-12-30-48-40/h1-32H.
What are the key properties of 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 700.94 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-diphenyl-14-[3-(3-pyridin-2-ylphenoxy)phenyl]-9-thia-14-aza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 162482875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).