11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene

C106H85BN2 — CID 176650316

About 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene

11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene (PubChem CID 176650316) has the molecular formula C106H85BN2 and a molecular weight of 1397.67 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene
• PubChem CID: 176650316
• Molecular Formula: C106H85BN2
• Molecular Weight: 1397.67 g/mol
• Exact Mass: 1396.68
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc(-c3ccccc3)cc2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccc6ccc7ccccc7c6c5)cc(C(C)(C)C)cc4-c4ccc5ccc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C106H85BN2/c1-104(2,3)84-62-91(78-42-38-72(39-43-78)68-26-14-10-15-27-68)102(92(63-84)79-44-40-73(41-45-79)69-28-16-11-17-29-69)108-97-56-54-80(70-30-18-12-19-31-70)60-95(97)107-96-61-81(71-32-20-13-21-33-71)55-57-98(96)109(100-67-86(106(7,8)9)66-99(108)101(100)107)103-93(82-52-50-76-48-46-74-34-22-24-36-87(74)89(76)58-82)64-85(105(4,5)6)65-94(103)83-53-51-77-49-47-75-35-23-25-37-88(75)90(77)59-83/h10-67H,1-9H3
• InChIKey: VCDXPPGJDDZRAV-UHFFFAOYSA-N
• XLogP: 27.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1397.67
LogP ≤ 5	27.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene?

The IUPAC name of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene (CID 176650316) is 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene.

What is the SMILES notation for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene?

The canonical SMILES for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene is CC(C)(C)c1cc(-c2ccc(-c3ccccc3)cc2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccc6ccc7ccccc7c6c5)cc(C(C)(C)C)cc4-c4ccc5ccc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene?

The InChIKey is VCDXPPGJDDZRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H85BN2/c1-104(2,3)84-62-91(78-42-38-72(39-43-78)68-26-14-10-15-27-68)102(92(63-84)79-44-40-73(41-45-79)69-28-16-11-17-29-69)108-97-56-54-80(70-30-18-12-19-31-70)60-95(97)107-96-61-81(71-32-20-13-21-33-71)55-57-98(96)109(100-67-86(106(7,8)9)66-99(108)101(100)107)103-93(82-52-50-76-48-46-74-34-22-24-36-87(74)89(76)58-82)64-85(105(4,5)6)65-94(103)83-53-51-77-49-47-75-35-23-25-37-88(75)90(77)59-83/h10-67H,1-9H3.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene?

11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene has a molecular weight of 1397.67 g/mol, XLogP of 27.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-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-nonaene is sourced from PubChem (CID 176650316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).