[3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

C108H74BN9SSi2 — CID 168783611

About [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

[3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (PubChem CID 168783611) has the molecular formula C108H74BN9SSi2 and a molecular weight of 1596.89 g/mol. Its IUPAC name is [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• PubChem CID: 168783611
• Molecular Formula: C108H74BN9SSi2
• Molecular Weight: 1596.89 g/mol
• Exact Mass: 1595.54
• IUPAC Name: [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)B3c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(N6c7ccccc7Sc7ccccc76)cc(c53)N4c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C108H74BN9SSi2/c1-11-37-75(38-12-1)103-110-104(76-39-13-2-14-40-76)113-107(112-103)79-65-67-94-92(69-79)109-93-70-80(108-114-105(77-41-15-3-16-42-77)111-106(115-108)78-43-17-4-18-44-78)66-68-95(93)117(82-46-36-60-91(72-82)121(87-53-25-8-26-54-87,88-55-27-9-28-56-88)89-57-29-10-30-58-89)99-74-83(118-96-61-31-33-63-100(96)119-101-64-34-32-62-97(101)118)73-98(102(99)109)116(94)81-45-35-59-90(71-81)120(84-47-19-5-20-48-84,85-49-21-6-22-50-85)86-51-23-7-24-52-86/h1-74H
• InChIKey: FTOYOBVHEYXYHD-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 87.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1596.89
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (CID 168783611) is [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)B3c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(N6c7ccccc7Sc7ccccc76)cc(c53)N4c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1.

What is the InChIKey of [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The InChIKey is FTOYOBVHEYXYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H74BN9SSi2/c1-11-37-75(38-12-1)103-110-104(76-39-13-2-14-40-76)113-107(112-103)79-65-67-94-92(69-79)109-93-70-80(108-114-105(77-41-15-3-16-42-77)111-106(115-108)78-43-17-4-18-44-78)66-68-95(93)117(82-46-36-60-91(72-82)121(87-53-25-8-26-54-87,88-55-27-9-28-56-88)89-57-29-10-30-58-89)99-74-83(118-96-61-31-33-63-100(96)119-101-64-34-32-62-97(101)118)73-98(102(99)109)116(94)81-45-35-59-90(71-81)120(84-47-19-5-20-48-84,85-49-21-6-22-50-85)86-51-23-7-24-52-86/h1-74H.

What are the key properties of [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

[3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane has a molecular weight of 1596.89 g/mol, XLogP of 18.83, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4,18-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenothiazin-10-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168783611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).