(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane

C49H37N3SSi — CID 140954556

IUPAC(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c4ccccn4)c2)cc1n3-c1ccccn1
InChIInChI=1S/C49H37N3SSi/c1-49(2)41-22-9-10-24-46(41)53-47-33-45-40(32-42(47)49)39-27-26-38(31-44(39)52(45)48-25-12-14-29-51-48)54(35-17-5-3-6-18-35,36-19-7-4-8-20-36)37-21-15-16-34(30-37)43-23-11-13-28-50-43/h3-33H,1-2H3
InChIKeyOPPXDPIZTZMRRU-UHFFFAOYSA-N
MW728.01 g/mol
LogP9.41
Rot. Bonds6

About (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane

(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane (PubChem CID 140954556) has the molecular formula C49H37N3SSi and a molecular weight of 728.01 g/mol. Its IUPAC name is (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane.

Molecular Properties

Compound Name(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
PubChem CID140954556
Molecular FormulaC49H37N3SSi
Molecular Weight728.01 g/mol
Exact Mass727.25
IUPAC Name(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c4ccccn4)c2)cc1n3-c1ccccn1
InChIInChI=1S/C49H37N3SSi/c1-49(2)41-22-9-10-24-46(41)53-47-33-45-40(32-42(47)49)39-27-26-38(31-44(39)52(45)48-25-12-14-29-51-48)54(35-17-5-3-6-18-35,36-19-7-4-8-20-36)37-21-15-16-34(30-37)43-23-11-13-28-50-43/h3-33H,1-2H3
InChIKeyOPPXDPIZTZMRRU-UHFFFAOYSA-N
XLogP9.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.01
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane with MolForge

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Related Compounds

(13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140954516
diphenyl-(11-phenyl-12-pyridin-2-ylindolo[2,3-a]carbazol-2-yl)-(3-pyridin-2-ylphenyl)silane
CID 140951427
[3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140951942
[3-(14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaen-21-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140951658
[3-(14,14-dimethyl-21-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140955813
21,21-dimethyl-14-phenyl-10-pyridin-2-yl-7-(3-pyridin-2-ylphenoxy)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140953723
(13,13-dimethyl-5-phenyl-8-pyridin-2-ylindolo[3,2-a]acridin-6-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140952474
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-diphenyl-(9-pyridin-2-ylcarbazol-2-yl)silane
CID 155636088
diphenyl-(5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazol-7-yl)-(3-pyridin-2-ylphenyl)silane
CID 140955484
(13,13-dimethyl-12-pyridin-2-ylchromeno[3,2-a]carbazol-10-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140952280
(13,13-dimethyl-5-phenyl-12-pyridin-2-ylindolo[2,3-a]acridin-10-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140954034
[3-(21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140952781

Frequently Asked Questions

What is the IUPAC name of (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?
The IUPAC name of (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane (CID 140954556) is (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane.
What is the SMILES notation for (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?
The canonical SMILES for (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane is CC1(C)c2ccccc2Sc2cc3c(cc21)c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c4ccccn4)c2)cc1n3-c1ccccn1.
What is the InChIKey of (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?
The InChIKey is OPPXDPIZTZMRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3SSi/c1-49(2)41-22-9-10-24-46(41)53-47-33-45-40(32-42(47)49)39-27-26-38(31-44(39)52(45)48-25-12-14-29-51-48)54(35-17-5-3-6-18-35,36-19-7-4-8-20-36)37-21-15-16-34(30-37)43-23-11-13-28-50-43/h3-33H,1-2H3.
What are the key properties of (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?
(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane has a molecular weight of 728.01 g/mol, XLogP of 9.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane is sourced from PubChem (CID 140954556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).