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

C49H34N4OSSi — CID 140954625

IUPAC14-[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
SMILESCn1c(-c2cccc(Oc3cccc(N4c5ccc6sc7ccccc7c6c5[Si](c5ccccc5)(c5ccccc5)c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C49H34N4OSSi/c1-52-41-25-10-9-24-40(41)51-48(52)33-15-12-17-35(31-33)54-36-18-13-16-34(32-36)53-42-28-29-44-46(39-23-8-11-26-43(39)55-44)47(42)56(37-19-4-2-5-20-37,38-21-6-3-7-22-38)45-27-14-30-50-49(45)53/h2-32H,1H3
InChIKeyRQKBTYVGVSBJKE-UHFFFAOYSA-N
MW754.99 g/mol
LogP9.96
Rot. Bonds6

About 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

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 (PubChem CID 140954625) has the molecular formula C49H34N4OSSi and a molecular weight of 754.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID140954625
Molecular FormulaC49H34N4OSSi
Molecular Weight754.99 g/mol
Exact Mass754.22
IUPAC Name14-[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
SMILESCn1c(-c2cccc(Oc3cccc(N4c5ccc6sc7ccccc7c6c5[Si](c5ccccc5)(c5ccccc5)c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C49H34N4OSSi/c1-52-41-25-10-9-24-40(41)51-48(52)33-15-12-17-35(31-33)54-36-18-13-16-34(32-36)53-42-28-29-44-46(39-23-8-11-26-43(39)55-44)47(42)56(37-19-4-2-5-20-37,38-21-6-3-7-22-38)45-27-14-30-50-49(45)53/h2-32H,1H3
InChIKeyRQKBTYVGVSBJKE-UHFFFAOYSA-N
XLogP9.96
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.99
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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-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-[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
14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140953445
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
14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-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 140954056
14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-3-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,12,15,17,19-nonaene
CID 140952145
11-[3-(1-methylbenzimidazol-2-yl)phenoxy]-5,8,8-triphenyl-13-pyridin-2-yl-[1,4]benzazasilino[3,2-c]carbazole
CID 140955513
[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane
CID 140952185
[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12,13,13-triphenyl-5-pyridin-2-yl-[1,4]benzazasilino[3,2-a]carbazol-3-yl)silane
CID 140951902
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140955746
3-[3-(1-methylbenzimidazol-2-yl)phenoxy]-11-phenyl-5-pyridin-2-ylindolo[3,2-b]carbazole
CID 140954841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2cccc(Oc3cccc(N4c5ccc6sc7ccccc7c6c5[Si](c5ccccc5)(c5ccccc5)c5cccnc54)c3)c2)nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is RQKBTYVGVSBJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4OSSi/c1-52-41-25-10-9-24-40(41)51-48(52)33-15-12-17-35(31-33)54-36-18-13-16-34(32-36)53-42-28-29-44-46(39-23-8-11-26-43(39)55-44)47(42)56(37-19-4-2-5-20-37,38-21-6-3-7-22-38)45-27-14-30-50-49(45)53/h2-32H,1H3.
What are the key properties of 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?
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 has a molecular weight of 754.99 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140954625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).