17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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

C108H106BN3 — CID 177265801

About 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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

17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 177265801) has the molecular formula C108H106BN3 and a molecular weight of 1456.87 g/mol. Its IUPAC name is 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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: 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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: 177265801
• Molecular Formula: C108H106BN3
• Molecular Weight: 1456.87 g/mol
• Exact Mass: 1455.85
• IUPAC Name: 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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)c1cccc(-c2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5cccc(C(C)(C)C)c5)cc(C(C)(C)C)cc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C108H106BN3/c1-102(2,3)73-39-25-35-69(53-73)83-58-77(106(13,14)15)59-84(70-36-26-40-74(54-70)103(4,5)6)100(83)111-89-50-47-68(65-31-23-22-24-32-65)57-88(89)109-87-49-48-80(110-90-51-45-66-33-29-43-81-82-44-30-34-67-46-52-91(110)98(96(67)82)97(90)95(66)81)64-92(87)112(94-63-79(108(19,20)21)62-93(111)99(94)109)101-85(71-37-27-41-75(55-71)104(7,8)9)60-78(107(16,17)18)61-86(101)72-38-28-42-76(56-72)105(10,11)12/h22-64H,1-21H3
• InChIKey: MQOQXJANGPBRDL-UHFFFAOYSA-N
• XLogP: 28.62
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1456.87
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 177265801) is 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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)c1cccc(-c2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5cccc(C(C)(C)C)c5)cc(C(C)(C)C)cc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 MQOQXJANGPBRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H106BN3/c1-102(2,3)73-39-25-35-69(53-73)83-58-77(106(13,14)15)59-84(70-36-26-40-74(54-70)103(4,5)6)100(83)111-89-50-47-68(65-31-23-22-24-32-65)57-88(89)109-87-49-48-80(110-90-51-45-66-33-29-43-81-82-44-30-34-67-46-52-91(110)98(96(67)82)97(90)95(66)81)64-92(87)112(94-63-79(108(19,20)21)62-93(111)99(94)109)101-85(71-37-27-41-75(55-71)104(7,8)9)60-78(107(16,17)18)61-86(101)72-38-28-42-76(56-72)105(10,11)12/h22-64H,1-21H3.

What are the key properties of 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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?

17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 1456.87 g/mol, XLogP of 28.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-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 177265801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).