8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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

C110H117BN2 — CID 174138836

About 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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

8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 174138836) has the molecular formula C110H117BN2 and a molecular weight of 1477.97 g/mol. Its IUPAC name is 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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: 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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: 174138836
• Molecular Formula: C110H117BN2
• Molecular Weight: 1477.97 g/mol
• Exact Mass: 1476.93
• IUPAC Name: 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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: Cc1cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc(C)c1N1c2ccc(-c3ccc(C(C)(C)C)cc3)cc2B2c3cc(-c4ccc(C(C)(C)C)cc4)ccc3N(c3c(C)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc3C)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C110H117BN2/c1-68-54-80(86-60-82(74-30-44-90(45-31-74)106(11,12)13)58-83(61-86)75-32-46-91(47-33-75)107(14,15)16)55-69(2)102(68)112-97-52-38-78(72-26-40-88(41-27-72)104(5,6)7)64-95(97)111-96-65-79(73-28-42-89(43-29-73)105(8,9)10)39-53-98(96)113(100-67-94(110(23,24)25)66-99(112)101(100)111)103-70(3)56-81(57-71(103)4)87-62-84(76-34-48-92(49-35-76)108(17,18)19)59-85(63-87)77-36-50-93(51-37-77)109(20,21)22/h26-67H,1-25H3
• InChIKey: QYNBSQGOWICGLM-UHFFFAOYSA-N
• XLogP: 29.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1477.97
LogP ≤ 5	29.42
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 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 174138836) is 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 Cc1cc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc(C)c1N1c2ccc(-c3ccc(C(C)(C)C)cc3)cc2B2c3cc(-c4ccc(C(C)(C)C)cc4)ccc3N(c3c(C)cc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)cc3C)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 QYNBSQGOWICGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H117BN2/c1-68-54-80(86-60-82(74-30-44-90(45-31-74)106(11,12)13)58-83(61-86)75-32-46-91(47-33-75)107(14,15)16)55-69(2)102(68)112-97-52-38-78(72-26-40-88(41-27-72)104(5,6)7)64-95(97)111-96-65-79(73-28-42-89(43-29-73)105(8,9)10)39-53-98(96)113(100-67-94(110(23,24)25)66-99(112)101(100)111)103-70(3)56-81(57-71(103)4)87-62-84(76-34-48-92(49-35-76)108(17,18)19)59-85(63-87)77-36-50-93(51-37-77)109(20,21)22/h26-67H,1-25H3.

What are the key properties of 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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?

8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 1477.97 g/mol, XLogP of 29.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-11-tert-butyl-4,18-bis(4-tert-butylphenyl)-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 174138836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).