8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene

C91H57BN2S — CID 171399884

About 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene

8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene (PubChem CID 171399884) has the molecular formula C91H57BN2S and a molecular weight of 1221.35 g/mol. Its IUPAC name is 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene
• PubChem CID: 171399884
• Molecular Formula: C91H57BN2S
• Molecular Weight: 1221.35 g/mol
• Exact Mass: 1220.43
• IUPAC Name: 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene
• SMILES: c1ccc(-c2ccccc2N2c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3B3c4cc(-c5cccc6c5-c5ccccc5S65c6ccccc6-c6ccccc65)ccc4N(c4ccccc4-c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C91H57BN2S/c1-3-26-58(27-4-1)62-30-10-18-44-78(62)93-80-54-52-60(64-38-23-43-75-88(64)70-36-9-17-42-74(70)91(75)72-40-15-7-32-66(72)67-33-8-16-41-73(67)91)56-76(80)92-77-57-61(53-55-81(77)94(83-47-25-46-82(93)90(83)92)79-45-19-11-31-63(79)59-28-5-2-6-29-59)65-39-24-51-87-89(65)71-37-14-22-50-86(71)95(87)84-48-20-12-34-68(84)69-35-13-21-49-85(69)95/h1-57H
• InChIKey: CYQBKZTYNMLOIS-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.35
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene?

The IUPAC name of 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene (CID 171399884) is 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene.

What is the SMILES notation for 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene?

The canonical SMILES for 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene is c1ccc(-c2ccccc2N2c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3B3c4cc(-c5cccc6c5-c5ccccc5S65c6ccccc6-c6ccccc65)ccc4N(c4ccccc4-c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene?

The InChIKey is CYQBKZTYNMLOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H57BN2S/c1-3-26-58(27-4-1)62-30-10-18-44-78(62)93-80-54-52-60(64-38-23-43-75-88(64)70-36-9-17-42-74(70)91(75)72-40-15-7-32-66(72)67-33-8-16-41-73(67)91)56-76(80)92-77-57-61(53-55-81(77)94(83-47-25-46-82(93)90(83)92)79-45-19-11-31-63(79)59-28-5-2-6-29-59)65-39-24-51-87-89(65)71-37-14-22-50-86(71)95(87)84-48-20-12-34-68(84)69-35-13-21-49-85(69)95/h1-57H.

What are the key properties of 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene?

8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene has a molecular weight of 1221.35 g/mol, XLogP of 22.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(2-phenylphenyl)-4-(5,5'-spirobi[dibenzothiophene]-1'-yl)-18-(9,9'-spirobi[fluorene]-4'-yl)-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-nonaene is sourced from PubChem (CID 171399884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).