11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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

C77H74BN3 — CID 171764582

About 11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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 171764582) has the molecular formula C77H74BN3 and a molecular weight of 1052.27 g/mol. Its IUPAC name is 11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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: 171764582
• Molecular Formula: C77H74BN3
• Molecular Weight: 1052.27 g/mol
• Exact Mass: 1051.60
• IUPAC Name: 11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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)cc4N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc(C(C)(C)C)ccc4-5)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C77H74BN3/c1-73(2,3)51-33-37-59(38-34-51)80-68-44-36-55(75(7,8)9)46-67(68)78-66-43-40-61(79(57-29-21-15-22-30-57)58-31-23-16-24-32-58)50-69(66)81(71-48-56(76(10,11)12)47-70(80)72(71)78)60-39-42-63-62-41-35-54(74(4,5)6)45-64(62)77(65(63)49-60,52-25-17-13-18-26-52)53-27-19-14-20-28-53/h13-50H,1-12H3
• InChIKey: JBMCONLATSWBRT-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.27
LogP ≤ 5	18.79
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-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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 171764582) is 11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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)cc4N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4cc(C(C)(C)C)ccc4-5)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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 JBMCONLATSWBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H74BN3/c1-73(2,3)51-33-37-59(38-34-51)80-68-44-36-55(75(7,8)9)46-67(68)78-66-43-40-61(79(57-29-21-15-22-30-57)58-31-23-16-24-32-58)50-69(66)81(71-48-56(76(10,11)12)47-70(80)72(71)78)60-39-42-63-62-41-35-54(74(4,5)6)45-64(62)77(65(63)49-60,52-25-17-13-18-26-52)53-27-19-14-20-28-53/h13-50H,1-12H3.

What are the key properties of 11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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 1052.27 g/mol, XLogP of 18.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-8-(7-tert-butyl-9,9-diphenylfluoren-2-yl)-14-(4-tert-butylphenyl)-N,N-diphenyl-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 171764582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).