5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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

C73H48BNS — CID 169282137

About 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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

5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 169282137) has the molecular formula C73H48BNS and a molecular weight of 982.07 g/mol. Its IUPAC name is 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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: 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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: 169282137
• Molecular Formula: C73H48BNS
• Molecular Weight: 982.07 g/mol
• Exact Mass: 981.36
• IUPAC Name: 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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(-c2ccc3c(c2)Sc2cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C73H48BNS/c1-7-23-49(24-8-1)54-39-41-65-67(45-54)75(72-61(52-29-13-4-14-30-52)43-56(51-27-11-3-12-28-51)44-62(72)53-31-15-5-16-32-53)68-47-58(48-70-71(68)74(65)66-42-40-55(46-69(66)76-70)50-25-9-2-10-26-50)73(57-33-17-6-18-34-57)63-37-21-19-35-59(63)60-36-20-22-38-64(60)73/h1-48H
• InChIKey: PFVAIAWVJJUESQ-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.07
LogP ≤ 5	17.15
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 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 169282137) is 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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(-c2ccc3c(c2)Sc2cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.

What is the InChIKey of 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 PFVAIAWVJJUESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H48BNS/c1-7-23-49(24-8-1)54-39-41-65-67(45-54)75(72-61(52-29-13-4-14-30-52)43-56(51-27-11-3-12-28-51)44-62(72)53-31-15-5-16-32-53)68-47-58(48-70-71(68)74(65)66-42-40-55(46-69(66)76-70)50-25-9-2-10-26-50)73(57-33-17-6-18-34-57)63-37-21-19-35-59(63)60-36-20-22-38-64(60)73/h1-48H.

What are the key properties of 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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?

5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 982.07 g/mol, XLogP of 17.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-diphenyl-11-(9-phenylfluoren-9-yl)-14-(2,4,6-triphenylphenyl)-8-thia-14-aza-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 169282137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).