[3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

C98H72BN3Si2 — CID 168783648

About [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

[3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (PubChem CID 168783648) has the molecular formula C98H72BN3Si2 and a molecular weight of 1358.66 g/mol. Its IUPAC name is [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• PubChem CID: 168783648
• Molecular Formula: C98H72BN3Si2
• Molecular Weight: 1358.66 g/mol
• Exact Mass: 1357.54
• IUPAC Name: [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• SMILES: Cc1cccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-c3cccc(C)c3)c2-c2cc3c4c(c2)N(c2ccccc2)c2ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2B4c2ccccc2N3c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1
• InChI: InChI=1S/C98H72BN3Si2/c1-69-33-30-35-71(61-69)87-66-76(102-91-56-27-24-53-85(91)86-54-25-28-57-92(86)102)67-88(72-36-31-34-70(2)62-72)97(87)73-63-95-98-96(64-73)101(75-39-32-52-83(65-75)103(77-40-12-4-13-41-77,78-42-14-5-15-43-78)79-44-16-6-17-45-79)93-58-29-26-55-89(93)99(98)90-68-84(59-60-94(90)100(95)74-37-10-3-11-38-74)104(80-46-18-7-19-47-80,81-48-20-8-21-49-81)82-50-22-9-23-51-82/h3-68H,1-2H3
• InChIKey: JRQSJIVDXZKNFJ-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.66
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (CID 168783648) is [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is Cc1cccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-c3cccc(C)c3)c2-c2cc3c4c(c2)N(c2ccccc2)c2ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2B4c2ccccc2N3c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1.

What is the InChIKey of [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The InChIKey is JRQSJIVDXZKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H72BN3Si2/c1-69-33-30-35-71(61-69)87-66-76(102-91-56-27-24-53-85(91)86-54-25-28-57-92(86)102)67-88(72-36-31-34-70(2)62-72)97(87)73-63-95-98-96(64-73)101(75-39-32-52-83(65-75)103(77-40-12-4-13-41-77,78-42-14-5-15-43-78)79-44-16-6-17-45-79)93-58-29-26-55-89(93)99(98)90-68-84(59-60-94(90)100(95)74-37-10-3-11-38-74)104(80-46-18-7-19-47-80,81-48-20-8-21-49-81)82-50-22-9-23-51-82/h3-68H,1-2H3.

What are the key properties of [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

[3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane has a molecular weight of 1358.66 g/mol, XLogP of 17.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[11-[4-carbazol-9-yl-2,6-bis(3-methylphenyl)phenyl]-14-phenyl-18-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168783648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).