[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

C49H37N3SSi — CID 140951658

IUPAC[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
SMILESCC1(C)c2cccnc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C49H37N3SSi/c1-49(2)42-29-28-41-40-24-9-10-27-45(40)53-47(41)46(42)52(48-43(49)25-15-31-51-48)35-17-14-23-39(33-35)54(36-18-5-3-6-19-36,37-20-7-4-8-21-37)38-22-13-16-34(32-38)44-26-11-12-30-50-44/h3-33H,1-2H3
InChIKeyFIVCVGPYIRVORE-UHFFFAOYSA-N
MW728.01 g/mol
LogP10.00
Rot. Bonds6

About [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

[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 (PubChem CID 140951658) has the molecular formula C49H37N3SSi and a molecular weight of 728.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140951658
Molecular FormulaC49H37N3SSi
Molecular Weight728.01 g/mol
Exact Mass727.25
IUPAC Name[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
SMILESCC1(C)c2cccnc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C49H37N3SSi/c1-49(2)42-29-28-41-40-24-9-10-27-45(40)53-47(41)46(42)52(48-43(49)25-15-31-51-48)35-17-14-23-39(33-35)54(36-18-5-3-6-19-36,37-20-7-4-8-21-37)38-22-13-16-34(32-38)44-26-11-12-30-50-44/h3-33H,1-2H3
InChIKeyFIVCVGPYIRVORE-UHFFFAOYSA-N
XLogP10.00
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.01
LogP ≤ 510.00
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 [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 with MolForge

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Related Compounds

[3-(14,14-dimethyl-9-oxa-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-nonaen-21-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140954646
21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-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 140953933
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
5,5-dimethyl-8-phenyl-13-[3-(3-pyridin-2-ylphenoxy)phenyl]-1,8-naphthyridino[3,2-c]carbazole
CID 140954421
[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140954562
(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
(5,5-dimethyl-13-pyridin-2-yl-[1]benzothiolo[3,2-c]acridin-2-yl)-imidazo[1,2-f]phenanthridin-11-yl-diphenylsilane
CID 140954374
[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-(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
2-benzo[f][4,7]phenanthrolin-7-yl-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole;2-benzo[f][4,7]phenanthrolin-7-yl-5-phenyl-[1]benzothiolo[3,2-c]carbazole;5-(4-benzo[f][4,7]phenanthrolin-7-ylphenyl)-[1]benzothiolo[3,2-c]carbazole;(3-benzo[f][4,7]phenanthrolin-7-ylphenyl)-triphenylsilane;7-(3-dibenzothiophen-4-ylphenyl)benzo[f][4,7]phenanthroline;methane
CID 159912005
[3-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]-(3-carbazol-9-ylphenyl)-diphenylsilane
CID 123944245
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)c2cccnc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1c2sc2ccccc21.
What is the InChIKey of [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?
The InChIKey is FIVCVGPYIRVORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3SSi/c1-49(2)42-29-28-41-40-24-9-10-27-45(40)53-47(41)46(42)52(48-43(49)25-15-31-51-48)35-17-14-23-39(33-35)54(36-18-5-3-6-19-36,37-20-7-4-8-21-37)38-22-13-16-34(32-38)44-26-11-12-30-50-44/h3-33H,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 728.01 g/mol, XLogP of 10.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140951658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).