[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

C49H37N3OSi — CID 140954646

About [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

[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 (PubChem CID 140954646) has the molecular formula C49H37N3OSi and a molecular weight of 711.94 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 140954646
• Molecular Formula: C49H37N3OSi
• Molecular Weight: 711.94 g/mol
• Exact Mass: 711.27
• IUPAC Name: [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
• SMILES: CC1(C)c2cccnc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1oc3ccccc3c21
• InChI: InChI=1S/C49H37N3OSi/c1-49(2)41-28-29-45-46(40-24-9-10-27-44(40)53-45)47(41)52(48-42(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)43-26-11-12-30-50-43/h3-33H,1-2H3
• InChIKey: HKAZMNFYPOSMNM-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.94
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC1(C)c2cccnc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1oc3ccccc3c21.

What is the InChIKey of [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?

The InChIKey is HKAZMNFYPOSMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3OSi/c1-49(2)41-28-29-45-46(40-24-9-10-27-44(40)53-45)47(41)52(48-42(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)43-26-11-12-30-50-43/h3-33H,1-2H3.

What are the key properties of [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?

[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 has a molecular weight of 711.94 g/mol, XLogP of 9.53, 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-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 is sourced from PubChem (CID 140954646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).