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

C118H100BN5 — CID 177265921

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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 177265921) has the molecular formula C118H100BN5 and a molecular weight of 1598.94 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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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: 177265921
• Molecular Formula: C118H100BN5
• Molecular Weight: 1598.94 g/mol
• Exact Mass: 1597.81
• 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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)c4cc(-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C118H100BN5/c1-114(2,3)78-51-43-72(44-52-78)91-65-81(117(10,11)12)66-92(73-45-53-79(54-46-73)115(4,5)6)112(91)123-102-69-83(120-96-39-23-19-33-85(96)86-34-20-24-40-97(86)120)57-59-94(102)119-95-60-58-84(121-98-41-25-21-35-87(98)88-36-22-26-42-99(88)121)70-103(95)124(105-64-77(63-104(123)111(105)119)71-29-17-16-18-30-71)113-93(74-47-55-80(56-48-74)116(7,8)9)67-82(118(13,14)15)68-106(113)122-100-61-49-75-31-27-37-89-90-38-28-32-76-50-62-101(122)110(108(76)90)109(100)107(75)89/h16-70H,1-15H3
• InChIKey: POSFRHBNDGMGQD-UHFFFAOYSA-N
• XLogP: 30.55
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1598.94
LogP ≤ 5	30.55
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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 177265921) 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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 POSFRHBNDGMGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H100BN5/c1-114(2,3)78-51-43-72(44-52-78)91-65-81(117(10,11)12)66-92(73-45-53-79(54-46-73)115(4,5)6)112(91)123-102-69-83(120-96-39-23-19-33-85(96)86-34-20-24-40-97(86)120)57-59-94(102)119-95-60-58-84(121-98-41-25-21-35-87(98)88-36-22-26-42-99(88)121)70-103(95)124(105-64-77(63-104(123)111(105)119)71-29-17-16-18-30-71)113-93(74-47-55-80(56-48-74)116(7,8)9)67-82(118(13,14)15)68-106(113)122-100-61-49-75-31-27-37-89-90-38-28-32-76-50-62-101(122)110(108(76)90)109(100)107(75)89/h16-70H,1-15H3.

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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 1598.94 g/mol, XLogP of 30.55, 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)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 177265921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).