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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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

C112H98BN3 — CID 177265868

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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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 177265868) has the molecular formula C112H98BN3 and a molecular weight of 1496.85 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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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: 177265868
• Molecular Formula: C112H98BN3
• Molecular Weight: 1496.85 g/mol
• Exact Mass: 1495.79
• 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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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(-c2ccc3c(c2)B2c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C112H98BN3/c1-108(2,3)81-58-80(59-82(61-81)109(4,5)6)77-50-53-95-94(60-77)113-93-52-51-86(114-96-54-48-73-40-30-46-87-88-47-31-41-74-49-55-97(114)104(102(74)88)103(96)101(73)87)68-98(93)116(106-89(71-36-24-18-25-37-71)62-83(110(7,8)9)63-90(106)72-38-26-19-27-39-72)100-67-85(112(13,14)15)66-99(105(100)113)115(95)107-91(78-44-28-42-75(56-78)69-32-20-16-21-33-69)64-84(111(10,11)12)65-92(107)79-45-29-43-76(57-79)70-34-22-17-23-35-70/h16-68H,1-15H3
• InChIKey: VDQYDRCPHRXFHT-UHFFFAOYSA-N
• XLogP: 29.36
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1496.85
LogP ≤ 5	29.36
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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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 177265868) 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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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(-c2ccc3c(c2)B2c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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 VDQYDRCPHRXFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H98BN3/c1-108(2,3)81-58-80(59-82(61-81)109(4,5)6)77-50-53-95-94(60-77)113-93-52-51-86(114-96-54-48-73-40-30-46-87-88-47-31-41-74-49-55-97(114)104(102(74)88)103(96)101(73)87)68-98(93)116(106-89(71-36-24-18-25-37-71)62-83(110(7,8)9)63-90(106)72-38-26-19-27-39-72)100-67-85(112(13,14)15)66-99(105(100)113)115(95)107-91(78-44-28-42-75(56-78)69-32-20-16-21-33-69)64-84(111(10,11)12)65-92(107)79-45-29-43-76(57-79)70-34-22-17-23-35-70/h16-68H,1-15H3.

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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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 1496.85 g/mol, XLogP of 29.36, 10 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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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 177265868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).