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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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

C116H91BN4 — CID 177265928

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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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 177265928) has the molecular formula C116H91BN4 and a molecular weight of 1551.84 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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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: 177265928
• Molecular Formula: C116H91BN4
• Molecular Weight: 1551.84 g/mol
• Exact Mass: 1550.73
• 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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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)c1ccc(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C116H91BN4/c1-113(2,3)78-48-40-71(41-49-78)90-64-81(116(10,11)12)65-91(72-42-50-79(51-43-72)114(4,5)6)112(90)121-99-67-83(119-96-58-46-75-34-24-38-86-87-39-25-35-76-47-59-97(119)109(105(76)87)108(96)104(75)86)53-55-93(99)117-92-54-52-82(118-94-56-44-73-32-22-36-84-85-37-23-33-74-45-57-95(118)107(103(74)85)106(94)102(73)84)66-98(92)120(100-60-77(61-101(121)110(100)117)68-26-16-13-17-27-68)111-88(69-28-18-14-19-29-69)62-80(115(7,8)9)63-89(111)70-30-20-15-21-31-70/h13-67H,1-12H3
• InChIKey: OUVGMBLVZLBIFE-UHFFFAOYSA-N
• XLogP: 30.16
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1551.84
LogP ≤ 5	30.16
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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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 177265928) 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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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)c1ccc(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccccc5)cc2c43)cc1.

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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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 OUVGMBLVZLBIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H91BN4/c1-113(2,3)78-48-40-71(41-49-78)90-64-81(116(10,11)12)65-91(72-42-50-79(51-43-72)114(4,5)6)112(90)121-99-67-83(119-96-58-46-75-34-24-38-86-87-39-25-35-76-47-59-97(119)109(105(76)87)108(96)104(75)86)53-55-93(99)117-92-54-52-82(118-94-56-44-73-32-22-36-84-85-37-23-33-74-45-57-95(118)107(103(74)85)106(94)102(73)84)66-98(92)120(100-60-77(61-101(121)110(100)117)68-26-16-13-17-27-68)111-88(69-28-18-14-19-29-69)62-80(115(7,8)9)63-89(111)70-30-20-15-21-31-70/h13-67H,1-12H3.

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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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 1551.84 g/mol, XLogP of 30.16, 9 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-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-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 177265928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).