4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene

C60H55BN2S — CID 170723546

About 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene

4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene (PubChem CID 170723546) has the molecular formula C60H55BN2S and a molecular weight of 846.99 g/mol. Its IUPAC name is 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene.

Molecular Properties

• Compound Name: 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene
• PubChem CID: 170723546
• Molecular Formula: C60H55BN2S
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.42
• IUPAC Name: 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C2=CCCc3c2sc2ccccc32)cc1
• InChI: InChI=1S/C60H55BN2S/c1-36-31-53-56-54(32-36)63(41-27-28-44-43-15-10-12-19-47(43)60(8,9)48(44)35-41)52-34-39(59(5,6)7)23-29-49(52)61(56)50-33-38(58(2,3)4)24-30-51(50)62(53)40-25-21-37(22-26-40)42-17-14-18-46-45-16-11-13-20-55(45)64-57(42)46/h10-13,15-17,19-35H,14,18H2,1-9H3
• InChIKey: IPQBPGQYUKYNGO-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene?

The IUPAC name of 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene (CID 170723546) is 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene.

What is the SMILES notation for 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene?

The canonical SMILES for 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C2=CCCc3c2sc2ccccc32)cc1.

What is the InChIKey of 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene?

The InChIKey is IPQBPGQYUKYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2S/c1-36-31-53-56-54(32-36)63(41-27-28-44-43-15-10-12-19-47(43)60(8,9)48(44)35-41)52-34-39(59(5,6)7)23-29-49(52)61(56)50-33-38(58(2,3)4)24-30-51(50)62(53)40-25-21-37(22-26-40)42-17-14-18-46-45-16-11-13-20-55(45)64-57(42)46/h10-13,15-17,19-35H,14,18H2,1-9H3.

What are the key properties of 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene?

4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene has a molecular weight of 846.99 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-8-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-yl)-11-methyl-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-nonaene is sourced from PubChem (CID 170723546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).