8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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

C106H76BN5 — CID 177265667

About 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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

8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 177265667) has the molecular formula C106H76BN5 and a molecular weight of 1430.62 g/mol. Its IUPAC name is 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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: 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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: 177265667
• Molecular Formula: C106H76BN5
• Molecular Weight: 1430.62 g/mol
• Exact Mass: 1429.62
• IUPAC Name: 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)c4cc(-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C106H76BN5/c1-105(2,3)72-51-45-67(46-52-72)77-36-23-35-76(66-27-11-8-12-28-66)103(77)111-94-63-74(108-87-40-17-13-31-79(87)80-32-14-18-41-88(80)108)55-57-85(94)107-86-58-56-75(109-89-42-19-15-33-81(89)82-34-16-20-43-90(82)109)64-95(86)112(97-62-71(61-96(111)102(97)107)65-25-9-7-10-26-65)104-78(68-47-53-73(54-48-68)106(4,5)6)37-24-44-93(104)110-91-59-49-69-29-21-38-83-84-39-22-30-70-50-60-92(110)101(99(70)84)100(91)98(69)83/h7-64H,1-6H3
• InChIKey: RSZYAPWFEBLMBM-UHFFFAOYSA-N
• XLogP: 26.66
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1430.62
LogP ≤ 5	26.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 177265667) is 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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(-c2cccc(-c3ccccc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)c4cc(-c5ccccc5)cc2c43)cc1.

What is the InChIKey of 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 RSZYAPWFEBLMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H76BN5/c1-105(2,3)72-51-45-67(46-52-72)77-36-23-35-76(66-27-11-8-12-28-66)103(77)111-94-63-74(108-87-40-17-13-31-79(87)80-32-14-18-41-88(80)108)55-57-85(94)107-86-58-56-75(109-89-42-19-15-33-81(89)82-34-16-20-43-90(82)109)64-95(86)112(97-62-71(61-96(111)102(97)107)65-25-9-7-10-26-65)104-78(68-47-53-73(54-48-68)106(4,5)6)37-24-44-93(104)110-91-59-49-69-29-21-38-83-84-39-22-30-70-50-60-92(110)101(99(70)84)100(91)98(69)83/h7-64H,1-6H3.

What are the key properties of 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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?

8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 1430.62 g/mol, XLogP of 26.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(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)-6-(4-tert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-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 177265667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).