11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

C64H54BN3 — CID 167515990

About 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (PubChem CID 167515990) has the molecular formula C64H54BN3 and a molecular weight of 875.97 g/mol. Its IUPAC name is 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• PubChem CID: 167515990
• Molecular Formula: C64H54BN3
• Molecular Weight: 875.97 g/mol
• Exact Mass: 875.44
• IUPAC Name: 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1C(C)(C)c1ccccc1-4)c1ccccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C64H54BN3/c1-62(2,3)41-37-58-61-59(38-41)68(56-32-20-27-49-47-26-15-17-29-51(47)64(6,7)60(49)56)55-31-19-18-30-53(55)65(61)54-36-34-45(66(42-21-10-8-11-22-42)43-23-12-9-13-24-43)40-57(54)67(58)44-33-35-48-46-25-14-16-28-50(46)63(4,5)52(48)39-44/h8-40H,1-7H3
• InChIKey: DGVAWHDZPUFWAS-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.97
LogP ≤ 5	15.15
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 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (CID 167515990) is 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1C(C)(C)c1ccccc1-4)c1ccccc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The InChIKey is DGVAWHDZPUFWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54BN3/c1-62(2,3)41-37-58-61-59(38-41)68(56-32-20-27-49-47-26-15-17-29-51(47)64(6,7)60(49)56)55-31-19-18-30-53(55)65(61)54-36-34-45(66(42-21-10-8-11-22-42)43-23-12-9-13-24-43)40-57(54)67(58)44-33-35-48-46-25-14-16-28-50(46)63(4,5)52(48)39-44/h8-40H,1-7H3.

What are the key properties of 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine has a molecular weight of 875.97 g/mol, XLogP of 15.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(9,9-dimethylfluoren-1-yl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is sourced from PubChem (CID 167515990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).