21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene

C61H36B2N4S2Si — CID 164714335

About 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene

21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene (PubChem CID 164714335) has the molecular formula C61H36B2N4S2Si and a molecular weight of 938.83 g/mol. Its IUPAC name is 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene.

Molecular Properties

• Compound Name: 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
• PubChem CID: 164714335
• Molecular Formula: C61H36B2N4S2Si
• Molecular Weight: 938.83 g/mol
• Exact Mass: 938.23
• IUPAC Name: 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
• SMILES: c1ccc(-n2c3ccccc3n3c4ccc5c6ccccc6n(-c6ccc7c(c6)Sc6cccc8c6B7c6ccccc6[Si]86c7ccccc7B7c8ccccc8Sc8cccc6c87)c5c4nc23)cc1
• InChI: InChI=1S/C61H36B2N4S2Si/c1-2-16-37(17-3-1)66-46-23-9-10-24-47(46)67-48-35-33-40-39-18-4-8-22-45(39)65(60(40)59(48)64-61(66)67)38-32-34-42-52(36-38)69-51-27-15-31-56-58(51)63(42)44-21-7-13-29-54(44)70(56)53-28-12-6-20-43(53)62-41-19-5-11-25-49(41)68-50-26-14-30-55(70)57(50)62/h1-36H
• InChIKey: ZQXBVDWKBZYPDK-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 27.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.83
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

The IUPAC name of 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene (CID 164714335) is 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene.

What is the SMILES notation for 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

The canonical SMILES for 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene is c1ccc(-n2c3ccccc3n3c4ccc5c6ccccc6n(-c6ccc7c(c6)Sc6cccc8c6B7c6ccccc6[Si]86c7ccccc7B7c8ccccc8Sc8cccc6c87)c5c4nc23)cc1.

What is the InChIKey of 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

The InChIKey is ZQXBVDWKBZYPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36B2N4S2Si/c1-2-16-37(17-3-1)66-46-23-9-10-24-47(46)67-48-35-33-40-39-18-4-8-22-45(39)65(60(40)59(48)64-61(66)67)38-32-34-42-52(36-38)69-51-27-15-31-56-58(51)63(42)44-21-7-13-29-54(44)70(56)53-28-12-6-20-43(53)62-41-19-5-11-25-49(41)68-50-26-14-30-55(70)57(50)62/h1-36H.

What are the key properties of 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene has a molecular weight of 938.83 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-3-spiro[8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,14'-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-5-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene is sourced from PubChem (CID 164714335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).