18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine

C63H62BN3 — CID 175623768

About 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine

18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine (PubChem CID 175623768) has the molecular formula C63H62BN3 and a molecular weight of 872.02 g/mol. Its IUPAC name is 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine
• PubChem CID: 175623768
• Molecular Formula: C63H62BN3
• Molecular Weight: 872.02 g/mol
• Exact Mass: 871.50
• IUPAC Name: 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C63H62BN3/c1-60(2,3)41-29-34-55-54(38-41)64-53-33-31-47(65(44-21-14-12-15-22-44)45-23-16-13-17-24-45)40-58(53)66(46-30-32-50-49-25-18-19-26-51(49)63(10,11)52(50)39-46)56-27-20-28-57(59(56)64)67(55)48-36-42(61(4,5)6)35-43(37-48)62(7,8)9/h12-40H,1-11H3
• InChIKey: UIUTVLZCJRGYFS-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.02
LogP ≤ 5	15.44
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 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine (CID 175623768) is 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine is CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine?

The InChIKey is UIUTVLZCJRGYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H62BN3/c1-60(2,3)41-29-34-55-54(38-41)64-53-33-31-47(65(44-21-14-12-15-22-44)45-23-16-13-17-24-45)40-58(53)66(46-30-32-50-49-25-18-19-26-51(49)63(10,11)52(50)39-46)56-27-20-28-57(59(56)64)67(55)48-36-42(61(4,5)6)35-43(37-48)62(7,8)9/h12-40H,1-11H3.

What are the key properties of 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine?

18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine has a molecular weight of 872.02 g/mol, XLogP of 15.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(3,5-ditert-butylphenyl)-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(20),16,18-nonaen-5-amine is sourced from PubChem (CID 175623768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).