11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene

C70H59BN2 — CID 171444239

About 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene

11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene (PubChem CID 171444239) has the molecular formula C70H59BN2 and a molecular weight of 939.07 g/mol. Its IUPAC name is 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene
• PubChem CID: 171444239
• Molecular Formula: C70H59BN2
• Molecular Weight: 939.07 g/mol
• Exact Mass: 938.48
• IUPAC Name: 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3cccc4c3C(C)(C)c3ccccc3C4(C)C)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C70H59BN2/c1-68(2,3)52-44-64-67-65(45-52)73(61-33-20-17-28-54(61)49-26-15-10-16-27-49)63-40-36-50(47-24-13-9-14-25-47)42-59(63)71(67)60-43-51(37-41-62(60)72(64)53-38-34-48(35-39-53)46-22-11-8-12-23-46)55-29-21-32-58-66(55)70(6,7)57-31-19-18-30-56(57)69(58,4)5/h8-45H,1-7H3
• InChIKey: FTJRGCIPUDFZRX-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.07
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene?

The IUPAC name of 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene (CID 171444239) is 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene.

What is the SMILES notation for 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene?

The canonical SMILES for 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3cccc4c3C(C)(C)c3ccccc3C4(C)C)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene?

The InChIKey is FTJRGCIPUDFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN2/c1-68(2,3)52-44-64-67-65(45-52)73(61-33-20-17-28-54(61)49-26-15-10-16-27-49)63-40-36-50(47-24-13-9-14-25-47)42-59(63)71(67)60-43-51(37-41-62(60)72(64)53-38-34-48(35-39-53)46-22-11-8-12-23-46)55-29-21-32-58-66(55)70(6,7)57-31-19-18-30-56(57)69(58,4)5/h8-45H,1-7H3.

What are the key properties of 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene?

11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene has a molecular weight of 939.07 g/mol, XLogP of 16.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4-phenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-18-(9,9,10,10-tetramethylanthracen-1-yl)-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-nonaene is sourced from PubChem (CID 171444239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).