4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene

C66H67BN2 — CID 170723514

About 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene

4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene (PubChem CID 170723514) has the molecular formula C66H67BN2 and a molecular weight of 899.09 g/mol. Its IUPAC name is 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene.

Molecular Properties

• Compound Name: 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene
• PubChem CID: 170723514
• Molecular Formula: C66H67BN2
• Molecular Weight: 899.09 g/mol
• Exact Mass: 898.54
• IUPAC Name: 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2=CCCC3=C2c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C66H67BN2/c1-62(2,3)41-28-34-56-55(35-41)67-54-33-27-42(63(4,5)6)36-57(54)69(45-31-32-48-47-19-14-16-22-50(47)66(12,13)53(48)39-45)59-38-43(64(7,8)9)37-58(61(59)67)68(56)44-29-25-40(26-30-44)46-21-18-24-52-60(46)49-20-15-17-23-51(49)65(52,10)11/h14-17,19-23,25-39H,18,24H2,1-13H3
• InChIKey: WSURITGXASVGRX-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.09
LogP ≤ 5	15.89
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 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene?

The IUPAC name of 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene (CID 170723514) is 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene.

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

The canonical SMILES for 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene is CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2=CCCC3=C2c2ccccc2C3(C)C)cc1.

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

The InChIKey is WSURITGXASVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67BN2/c1-62(2,3)41-28-34-56-55(35-41)67-54-33-27-42(63(4,5)6)36-57(54)69(45-31-32-48-47-19-14-16-22-50(47)66(12,13)53(48)39-45)59-38-43(64(7,8)9)37-58(61(59)67)68(56)44-29-25-40(26-30-44)46-21-18-24-52-60(46)49-20-15-17-23-51(49)65(52,10)11/h14-17,19-23,25-39H,18,24H2,1-13H3.

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

4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene has a molecular weight of 899.09 g/mol, XLogP of 15.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,17-tritert-butyl-8-[4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)phenyl]-14-(9,9-dimethylfluoren-2-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-nonaene is sourced from PubChem (CID 170723514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).