[9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane

C114H79BN4Si2 — CID 177089524

About [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane

[9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane (PubChem CID 177089524) has the molecular formula C114H79BN4Si2 and a molecular weight of 1571.90 g/mol. Its IUPAC name is [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane
• PubChem CID: 177089524
• Molecular Formula: C114H79BN4Si2
• Molecular Weight: 1571.90 g/mol
• Exact Mass: 1570.59
• IUPAC Name: [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5cc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C114H79BN4Si2/c1-11-38-80(39-12-1)94-60-35-61-95(81-40-13-2-14-41-81)113(94)118-108-66-37-67-109-112(108)115(102-72-68-84(76-110(102)118)116-104-64-33-31-58-98(104)100-78-92(70-74-106(100)116)120(86-46-19-5-20-47-86,87-48-21-6-22-49-87)88-50-23-7-24-51-88)103-73-69-85(77-111(103)119(109)114-96(82-42-15-3-16-43-82)62-36-63-97(114)83-44-17-4-18-45-83)117-105-65-34-32-59-99(105)101-79-93(71-75-107(101)117)121(89-52-25-8-26-53-89,90-54-27-9-28-55-90)91-56-29-10-30-57-91/h1-79H
• InChIKey: XOKJWGHJCPKATA-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1571.90
LogP ≤ 5	21.39
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 [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane?

The IUPAC name of [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane (CID 177089524) is [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane.

What is the SMILES notation for [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane?

The canonical SMILES for [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5cc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane?

The InChIKey is XOKJWGHJCPKATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H79BN4Si2/c1-11-38-80(39-12-1)94-60-35-61-95(81-40-13-2-14-41-81)113(94)118-108-66-37-67-109-112(108)115(102-72-68-84(76-110(102)118)116-104-64-33-31-58-98(104)100-78-92(70-74-106(100)116)120(86-46-19-5-20-47-86,87-48-21-6-22-49-87)88-50-23-7-24-51-88)103-73-69-85(77-111(103)119(109)114-96(82-42-15-3-16-43-82)62-36-63-97(114)83-44-17-4-18-45-83)117-105-65-34-32-59-99(105)101-79-93(71-75-107(101)117)121(89-52-25-8-26-53-89,90-54-27-9-28-55-90)91-56-29-10-30-57-91/h1-79H.

What are the key properties of [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane?

[9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane has a molecular weight of 1571.90 g/mol, XLogP of 21.39, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[8,14-bis(2,6-diphenylphenyl)-17-(3-triphenylsilylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]-triphenylsilane is sourced from PubChem (CID 177089524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).