5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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

C110H71BN4 — CID 177265931

About 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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

5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 177265931) has the molecular formula C110H71BN4 and a molecular weight of 1459.62 g/mol. Its IUPAC name is 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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: 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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: 177265931
• Molecular Formula: C110H71BN4
• Molecular Weight: 1459.62 g/mol
• Exact Mass: 1458.58
• IUPAC Name: 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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(c1c(-c4cccc(-c5ccccc5)c4)cccc1-c1cccc(-c4ccccc4)c1)c1cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc1B3c1ccc(-n3c4ccc5cccc6c7cccc8ccc3c(c87)c4c56)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C110H71BN4/c1-110(2,3)78-62-97-107-98(63-78)115(109-83(76-38-16-36-74(60-76)66-24-8-4-9-25-66)42-23-43-84(109)77-39-17-37-75(61-77)67-26-10-5-11-27-67)96-65-80(113-93-58-50-72-34-20-46-87-88-47-21-35-73-51-59-94(113)106(102(73)88)105(93)101(72)87)53-55-90(96)111(107)89-54-52-79(64-95(89)114(97)108-81(68-28-12-6-13-29-68)40-22-41-82(108)69-30-14-7-15-31-69)112-91-56-48-70-32-18-44-85-86-45-19-33-71-49-57-92(112)104(100(71)86)103(91)99(70)85/h4-65H,1-3H3
• InChIKey: ZFRGAUQTAXLISW-UHFFFAOYSA-N
• XLogP: 27.93
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1459.62
LogP ≤ 5	27.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 177265931) is 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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(c1c(-c4cccc(-c5ccccc5)c4)cccc1-c1cccc(-c4ccccc4)c1)c1cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc1B3c1ccc(-n3c4ccc5cccc6c7cccc8ccc3c(c87)c4c56)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 ZFRGAUQTAXLISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H71BN4/c1-110(2,3)78-62-97-107-98(63-78)115(109-83(76-38-16-36-74(60-76)66-24-8-4-9-25-66)42-23-43-84(109)77-39-17-37-75(61-77)67-26-10-5-11-27-67)96-65-80(113-93-58-50-72-34-20-46-87-88-47-21-35-73-51-59-94(113)106(102(73)88)105(93)101(72)87)53-55-90(96)111(107)89-54-52-79(64-95(89)114(97)108-81(68-28-12-6-13-29-68)40-22-41-82(108)69-30-14-7-15-31-69)112-91-56-48-70-32-18-44-85-86-45-19-33-71-49-57-92(112)104(100(71)86)103(91)99(70)85/h4-65H,1-3H3.

What are the key properties of 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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?

5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 1459.62 g/mol, XLogP of 27.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(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)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-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 177265931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).