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

C122H79BN4 — CID 177265745

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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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 177265745) has the molecular formula C122H79BN4 and a molecular weight of 1611.81 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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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: 177265745
• Molecular Formula: C122H79BN4
• Molecular Weight: 1611.81 g/mol
• Exact Mass: 1610.64
• 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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C122H79BN4/c1-122(2,3)90-70-109-119-110(71-90)127(121-95(88-44-18-40-84(68-88)76-30-12-6-13-31-76)48-25-49-96(121)89-45-19-41-85(69-89)77-32-14-7-15-33-77)108-73-92(125-105-64-56-80-36-22-52-99-100-53-23-37-81-57-65-106(125)118(114(81)100)117(105)113(80)99)59-61-102(108)123(119)101-60-58-91(124-103-62-54-78-34-20-50-97-98-51-21-35-79-55-63-104(124)116(112(79)98)115(103)111(78)97)72-107(101)126(109)120-93(86-42-16-38-82(66-86)74-26-8-4-9-27-74)46-24-47-94(120)87-43-17-39-83(67-87)75-28-10-5-11-29-75/h4-73H,1-3H3
• InChIKey: XWCDDNLNZTUXHR-UHFFFAOYSA-N
• XLogP: 31.27
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1611.81
LogP ≤ 5	31.27
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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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 177265745) 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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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(-c2cccc(-c3ccccc3)c2)cccc1-c1cccc(-c2ccccc2)c1.

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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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 XWCDDNLNZTUXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H79BN4/c1-122(2,3)90-70-109-119-110(71-90)127(121-95(88-44-18-40-84(68-88)76-30-12-6-13-31-76)48-25-49-96(121)89-45-19-41-85(69-89)77-32-14-7-15-33-77)108-73-92(125-105-64-56-80-36-22-52-99-100-53-23-37-81-57-65-106(125)118(114(81)100)117(105)113(80)99)59-61-102(108)123(119)101-60-58-91(124-103-62-54-78-34-20-50-97-98-51-21-35-79-55-63-104(124)116(112(79)98)115(103)111(78)97)72-107(101)126(109)120-93(86-42-16-38-82(66-86)74-26-8-4-9-27-74)46-24-47-94(120)87-43-17-39-83(67-87)75-28-10-5-11-29-75/h4-73H,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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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 1611.81 g/mol, XLogP of 31.27, 12 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)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-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 177265745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).