11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine

C71H78BN3 — CID 171764744

About 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine

11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine (PubChem CID 171764744) has the molecular formula C71H78BN3 and a molecular weight of 984.24 g/mol. Its IUPAC name is 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine
• PubChem CID: 171764744
• Molecular Formula: C71H78BN3
• Molecular Weight: 984.24 g/mol
• Exact Mass: 983.63
• IUPAC Name: 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C71H78BN3/c1-66(2,3)45-22-29-50(30-23-45)73(51-31-24-46(25-32-51)67(4,5)6)54-36-38-59-62(44-54)74(52-33-26-47(27-34-52)68(7,8)9)63-41-49(70(13,14)15)42-64-65(63)72(59)60-40-48(69(10,11)12)28-39-61(60)75(64)53-35-37-56-55-20-18-19-21-57(55)71(16,17)58(56)43-53/h18-44H,1-17H3
• InChIKey: FVKKTHXLXBLFSK-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.24
LogP ≤ 5	18.03
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-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine (CID 171764744) is 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine?

The InChIKey is FVKKTHXLXBLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78BN3/c1-66(2,3)45-22-29-50(30-23-45)73(51-31-24-46(25-32-51)67(4,5)6)54-36-38-59-62(44-54)74(52-33-26-47(27-34-52)68(7,8)9)63-41-49(70(13,14)15)42-64-65(63)72(59)60-40-48(69(10,11)12)28-39-61(60)75(64)53-35-37-56-55-20-18-19-21-57(55)71(16,17)58(56)43-53/h18-44H,1-17H3.

What are the key properties of 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine?

11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine has a molecular weight of 984.24 g/mol, XLogP of 18.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-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-nonaen-5-amine is sourced from PubChem (CID 171764744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).