11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C69H66BN3 — CID 171764616

About 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 171764616) has the molecular formula C69H66BN3 and a molecular weight of 948.12 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 171764616
• Molecular Formula: C69H66BN3
• Molecular Weight: 948.12 g/mol
• Exact Mass: 947.53
• IUPAC Name: 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4N(c4cccc5c4-c4ccccc4C5(C)C)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C69H66BN3/c1-66(2,3)46-33-36-50(37-34-46)72-59-40-35-47(67(4,5)6)41-57(59)70-56-39-38-51(71(49-25-16-13-17-26-49)58-31-21-19-27-52(58)45-23-14-12-15-24-45)44-61(56)73(63-43-48(68(7,8)9)42-62(72)65(63)70)60-32-22-30-55-64(60)53-28-18-20-29-54(53)69(55,10)11/h12-44H,1-11H3
• InChIKey: HSUUGYRUHJXNPT-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.12
LogP ≤ 5	17.10
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 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 171764616) is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4N(c4cccc5c4-c4ccccc4C5(C)C)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is HSUUGYRUHJXNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66BN3/c1-66(2,3)46-33-36-50(37-34-46)72-59-40-35-47(67(4,5)6)41-57(59)70-56-39-38-51(71(49-25-16-13-17-26-49)58-31-21-19-27-52(58)45-23-14-12-15-24-45)44-61(56)73(63-43-48(68(7,8)9)42-62(72)65(63)70)60-32-22-30-55-64(60)53-28-18-20-29-54(53)69(55,10)11/h12-44H,1-11H3.

What are the key properties of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 948.12 g/mol, XLogP of 17.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 171764616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).